SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 71 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.........)))).(.(((.......))).).....((.(......).)))))))))._ nucl1: 12, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 29, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 49, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 6, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 5, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 4, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 3, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 2, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 1, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 0, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 71 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.........)))).(.(((.......))).).....((.(......).)))))))))._ nucl1: 12, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 29, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 49, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 6, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 5, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 4, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 3, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 2, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 1, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 0, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 71 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.........)))).(.(((.......))).).....((.(......).)))))))))._ nucl1: 12, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 29, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 49, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 6, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 5, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 4, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 3, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 2, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 1, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 0, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 71 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.........)))).(.(((.......))).).....((.(......).)))))))))._ nucl1: 12, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 29, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 49, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 6, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 5, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 4, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 3, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 2, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 1, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 0, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 71 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.........)))).(.(((.......))).).....((.(......).)))))))))._ nucl1: 12, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 29, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 49, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 6, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 5, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 4, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 3, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 2, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 1, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 0, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 71 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.........)))).(.(((.......))).).....((.(......).)))))))))._ nucl1: 12, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 29, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 49, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 6, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 5, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 4, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 3, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 2, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 1, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 0, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 71 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.........)))).(.(((.......))).).....((.(......).)))))))))._ nucl1: 12, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 29, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 49, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 6, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 5, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 4, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 3, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 2, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 1, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 0, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 71 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.........)))).(.(((.......))).).....((.(......).)))))))))._ nucl1: 12, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 29, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 49, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 6, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 5, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 4, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 3, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 2, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 1, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 0, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 71 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.........)))).(.(((.......))).).....((.(......).)))))))))._ nucl1: 12, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 29, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 49, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 6, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 5, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 4, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 3, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 2, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 1, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 0, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-71b10ec2/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 71 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.........)))).(.(((.......))).).....((.(......).)))))))))._ nucl1: 12, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 31, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 30, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 29, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 49, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 6, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 5, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 4, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 3, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 2, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 1, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 0, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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: 406.353451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 406.353451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585206 (E_RNA) where: Base-Base interactions energy: -2.949 where: short stacking energy: -2.949 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 685.939 (S_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: 406.353451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 406.353451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585206 (E_RNA) where: Base-Base interactions energy: -2.949 where: short stacking energy: -2.949 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 685.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 406.353451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 406.353451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585206 (E_RNA) where: Base-Base interactions energy: -2.949 where: short stacking energy: -2.949 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 685.939 (S_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: 406.353451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 406.353451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585206 (E_RNA) where: Base-Base interactions energy: -2.949 where: short stacking energy: -2.949 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 685.939 (S_DIST_RNA) chem. 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: 406.353451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 406.353451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585206 (E_RNA) where: Base-Base interactions energy: -2.949 where: short stacking energy: -2.949 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 685.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 406.353451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 406.353451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585206 (E_RNA) where: Base-Base interactions energy: -2.949 where: short stacking energy: -2.949 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 685.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 406.353451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 406.353451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585206 (E_RNA) where: Base-Base interactions energy: -2.949 where: short stacking energy: -2.949 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 685.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 406.353451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 406.353451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585206 (E_RNA) where: Base-Base interactions energy: -2.949 where: short stacking energy: -2.949 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 685.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 406.353451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 406.353451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585206 (E_RNA) where: Base-Base interactions energy: -2.949 where: short stacking energy: -2.949 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 685.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 406.353451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 406.353451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585206 (E_RNA) where: Base-Base interactions energy: -2.949 where: short stacking energy: -2.949 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 685.939 (S_DIST_RNA) chem. 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: -507.788148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.788148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.425744 (E_RNA) where: Base-Base interactions energy: -304.139 where: short stacking energy: -148.286 Base-Backbone interact. energy: 1.943 local terms energy: -214.229871 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -477.391413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.391413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.825895 (E_RNA) where: Base-Base interactions energy: -284.551 where: short stacking energy: -137.640 Base-Backbone interact. energy: -2.339 local terms energy: -203.936142 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 13.434 (S_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: -489.372444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.372444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.469383 (E_RNA) where: Base-Base interactions energy: -316.001 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.932 local terms energy: -187.536295 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 15.097 (S_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: -449.071466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.071466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.407872 (E_RNA) where: Base-Base interactions energy: -289.957 where: short stacking energy: -106.127 Base-Backbone interact. energy: -1.404 local terms energy: -173.047258 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 15.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -417.053856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.053856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.822929 (E_RNA) where: Base-Base interactions energy: -252.609 where: short stacking energy: -121.864 Base-Backbone interact. energy: -0.827 local terms energy: -181.386337 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 17.769 (S_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: -428.962419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.962419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.029819 (E_RNA) where: Base-Base interactions energy: -266.434 where: short stacking energy: -104.406 Base-Backbone interact. energy: -0.001 local terms energy: -169.594865 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 7.067 (S_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: -415.269784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.269784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.303544 (E_RNA) where: Base-Base interactions energy: -268.811 where: short stacking energy: -122.044 Base-Backbone interact. energy: -0.573 local terms energy: -157.919302 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 12.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -314.505397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.505397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.758516 (E_RNA) where: Base-Base interactions energy: -199.506 where: short stacking energy: -88.586 Base-Backbone interact. energy: 0.788 local terms energy: -135.040847 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 19.253 (S_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: -382.650114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.650114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.780497 (E_RNA) where: Base-Base interactions energy: -260.329 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.092 local terms energy: -144.359544 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 22.130 (S_DIST_RNA) chem. 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: -329.111965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.111965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.381294 (E_RNA) where: Base-Base interactions energy: -211.257 where: short stacking energy: -85.728 Base-Backbone interact. energy: -1.432 local terms energy: -142.691929 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 26.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -602.790444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.388196 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -177.344 Base-Backbone interact. energy: -0.824 local terms energy: -203.408268 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -578.462741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.462741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.826527 (E_RNA) where: Base-Base interactions energy: -394.262 where: short stacking energy: -163.382 Base-Backbone interact. energy: -1.837 local terms energy: -192.727722 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -573.246945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.246945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665350 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -156.540 Base-Backbone interact. energy: 0.080 local terms energy: -186.616331 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -533.965147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.965147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.179113 (E_RNA) where: Base-Base interactions energy: -358.005 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.160 local terms energy: -181.013873 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 5.214 (S_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: -476.138518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.138518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.904705 (E_RNA) where: Base-Base interactions energy: -307.969 where: short stacking energy: -111.371 Base-Backbone interact. energy: 1.773 local terms energy: -177.708559 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -480.284953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.284953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.617737 (E_RNA) where: Base-Base interactions energy: -319.361 where: short stacking energy: -133.295 Base-Backbone interact. energy: 1.470 local terms energy: -166.725963 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -531.966050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.966050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.625692 (E_RNA) where: Base-Base interactions energy: -360.275 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.720 local terms energy: -175.630401 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -473.794802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.794802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.903964 (E_RNA) where: Base-Base interactions energy: -325.774 where: short stacking energy: -143.729 Base-Backbone interact. energy: -2.000 local terms energy: -152.130282 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -367.929725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.929725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.278168 (E_RNA) where: Base-Base interactions energy: -236.780 where: short stacking energy: -91.745 Base-Backbone interact. energy: -0.475 local terms energy: -143.023201 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 12.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -378.104119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.104119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.447883 (E_RNA) where: Base-Base interactions energy: -255.143 where: short stacking energy: -102.474 Base-Backbone interact. energy: -1.332 local terms energy: -135.973453 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 14.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -651.284233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.284233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.047391 (E_RNA) where: Base-Base interactions energy: -451.705 where: short stacking energy: -184.033 Base-Backbone interact. energy: -1.278 local terms energy: -200.064684 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -574.264471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.264471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.726832 (E_RNA) where: Base-Base interactions energy: -379.322 where: short stacking energy: -166.382 Base-Backbone interact. energy: -1.870 local terms energy: -201.535174 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 8.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -651.229475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.229475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.798932 (E_RNA) where: Base-Base interactions energy: -444.045 where: short stacking energy: -182.557 Base-Backbone interact. energy: -1.909 local terms energy: -209.844759 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -559.925206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.925206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.263151 (E_RNA) where: Base-Base interactions energy: -364.908 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.851 local terms energy: -203.504408 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -535.222314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598496 (E_RNA) where: Base-Base interactions energy: -355.793 where: short stacking energy: -141.847 Base-Backbone interact. energy: 0.132 local terms energy: -188.937793 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 9.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -472.374618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.374618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.970746 (E_RNA) where: Base-Base interactions energy: -322.076 where: short stacking energy: -120.945 Base-Backbone interact. energy: -0.666 local terms energy: -167.228711 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 17.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -511.813718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.813718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.996217 (E_RNA) where: Base-Base interactions energy: -327.526 where: short stacking energy: -140.871 Base-Backbone interact. energy: -0.554 local terms energy: -188.916450 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -537.404617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.404617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.937345 (E_RNA) where: Base-Base interactions energy: -356.560 where: short stacking energy: -149.544 Base-Backbone interact. energy: -1.634 local terms energy: -183.743758 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -415.692940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.692940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.871803 (E_RNA) where: Base-Base interactions energy: -295.162 where: short stacking energy: -112.295 Base-Backbone interact. energy: 3.090 local terms energy: -137.799228 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 14.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -451.920273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.920273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.508363 (E_RNA) where: Base-Base interactions energy: -290.252 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.988 local terms energy: -167.268026 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -661.173175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.173175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.183303 (E_RNA) where: Base-Base interactions energy: -441.707 where: short stacking energy: -184.320 Base-Backbone interact. energy: -0.055 local terms energy: -222.421084 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -682.099745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.099745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.739965 (E_RNA) where: Base-Base interactions energy: -458.316 where: short stacking energy: -186.096 Base-Backbone interact. energy: -2.539 local terms energy: -224.884596 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -611.481926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.481926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.260648 (E_RNA) where: Base-Base interactions energy: -409.392 where: short stacking energy: -184.940 Base-Backbone interact. energy: 0.809 local terms energy: -216.678226 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 13.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -548.495299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.495299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.068701 (E_RNA) where: Base-Base interactions energy: -377.777 where: short stacking energy: -176.886 Base-Backbone interact. energy: -1.309 local terms energy: -174.981852 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -532.837733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.837733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.862516 (E_RNA) where: Base-Base interactions energy: -349.029 where: short stacking energy: -141.385 Base-Backbone interact. energy: 0.818 local terms energy: -194.651365 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -581.748325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046411 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -167.466 Base-Backbone interact. energy: -1.127 local terms energy: -184.073606 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -493.140143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.140143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.781859 (E_RNA) where: Base-Base interactions energy: -343.837 where: short stacking energy: -150.562 Base-Backbone interact. energy: -1.756 local terms energy: -162.187962 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 14.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -571.131599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.131599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.907742 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.448 local terms energy: -184.042260 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -455.074923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.074923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.312916 (E_RNA) where: Base-Base interactions energy: -318.881 where: short stacking energy: -123.509 Base-Backbone interact. energy: 3.077 local terms energy: -148.508749 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -470.069848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.069848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.433378 (E_RNA) where: Base-Base interactions energy: -325.155 where: short stacking energy: -127.544 Base-Backbone interact. energy: 2.633 local terms energy: -152.911292 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -695.175505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.175505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.131025 (E_RNA) where: Base-Base interactions energy: -458.701 where: short stacking energy: -202.371 Base-Backbone interact. energy: -2.153 local terms energy: -238.277181 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. 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: -638.143444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.143444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.466829 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -172.101 Base-Backbone interact. energy: -1.346 local terms energy: -205.685173 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -619.110926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.110926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.042360 (E_RNA) where: Base-Base interactions energy: -423.273 where: short stacking energy: -167.467 Base-Backbone interact. energy: 1.325 local terms energy: -205.095081 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -568.240595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873423 (E_RNA) where: Base-Base interactions energy: -362.286 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.669 local terms energy: -212.918876 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -579.372131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.372131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.388085 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -148.255 Base-Backbone interact. energy: 0.233 local terms energy: -190.864839 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 3.016 (S_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: 6 Temperature: 1.150000 Total energy: -500.404795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.404795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.212333 (E_RNA) where: Base-Base interactions energy: -329.971 where: short stacking energy: -134.781 Base-Backbone interact. energy: 0.892 local terms energy: -181.132358 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -589.873744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.873744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281460 (E_RNA) where: Base-Base interactions energy: -404.995 where: short stacking energy: -166.788 Base-Backbone interact. energy: 0.944 local terms energy: -189.231028 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -455.055226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.055226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.618085 (E_RNA) where: Base-Base interactions energy: -294.055 where: short stacking energy: -118.540 Base-Backbone interact. energy: -2.427 local terms energy: -168.135984 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -484.364878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.364878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.528996 (E_RNA) where: Base-Base interactions energy: -335.894 where: short stacking energy: -129.329 Base-Backbone interact. energy: -1.822 local terms energy: -152.812739 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -501.518006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.518006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.160837 (E_RNA) where: Base-Base interactions energy: -354.540 where: short stacking energy: -133.110 Base-Backbone interact. energy: -0.904 local terms energy: -147.716783 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -690.344458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.344458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.310276 (E_RNA) where: Base-Base interactions energy: -455.575 where: short stacking energy: -195.719 Base-Backbone interact. energy: -2.627 local terms energy: -235.108527 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -63.318 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -634.802162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.802162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.550574 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -182.305 Base-Backbone interact. energy: -0.321 local terms energy: -208.862628 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 3.748 (S_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: -607.129568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.129568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.358308 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -181.551 Base-Backbone interact. energy: 0.375 local terms energy: -195.466896 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -657.026415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.026415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.648373 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -186.385 Base-Backbone interact. energy: -0.732 local terms energy: -223.336862 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -586.528093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.528093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.011518 (E_RNA) where: Base-Base interactions energy: -391.488 where: short stacking energy: -156.428 Base-Backbone interact. energy: -1.187 local terms energy: -200.336435 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -628.148903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.148903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.745155 (E_RNA) where: Base-Base interactions energy: -414.570 where: short stacking energy: -178.767 Base-Backbone interact. energy: -0.489 local terms energy: -214.687012 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -54.787 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -473.873517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.873517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.229580 (E_RNA) where: Base-Base interactions energy: -313.957 where: short stacking energy: -129.312 Base-Backbone interact. energy: -1.098 local terms energy: -168.174763 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.461383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.461383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.223859 (E_RNA) where: Base-Base interactions energy: -304.532 where: short stacking energy: -110.526 Base-Backbone interact. energy: -0.143 local terms energy: -157.549163 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -496.526892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.526892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.538737 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -139.938 Base-Backbone interact. energy: -1.499 local terms energy: -168.504328 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -521.920426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.920426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.489354 (E_RNA) where: Base-Base interactions energy: -354.464 where: short stacking energy: -140.131 Base-Backbone interact. energy: 0.108 local terms energy: -170.133625 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -696.455597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.455597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.027621 (E_RNA) where: Base-Base interactions energy: -460.488 where: short stacking energy: -184.194 Base-Backbone interact. energy: 0.912 local terms energy: -238.451296 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -641.313875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.313875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.855758 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -180.905 Base-Backbone interact. energy: -0.162 local terms energy: -213.939683 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -689.135021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.135021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.988668 (E_RNA) where: Base-Base interactions energy: -461.424 where: short stacking energy: -188.873 Base-Backbone interact. energy: 0.011 local terms energy: -229.575746 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -64.665 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -611.590374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.590374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.296251 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -170.492 Base-Backbone interact. energy: -1.177 local terms energy: -191.506635 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -644.779834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.779834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.374554 (E_RNA) where: Base-Base interactions energy: -418.623 where: short stacking energy: -190.412 Base-Backbone interact. energy: -0.637 local terms energy: -230.114904 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -565.779786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.236848 (E_RNA) where: Base-Base interactions energy: -372.453 where: short stacking energy: -155.010 Base-Backbone interact. energy: -2.180 local terms energy: -199.604231 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -511.354778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.354778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.570182 (E_RNA) where: Base-Base interactions energy: -348.897 where: short stacking energy: -149.228 Base-Backbone interact. energy: 0.247 local terms energy: -166.920521 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -492.993729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.993729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.518005 (E_RNA) where: Base-Base interactions energy: -332.793 where: short stacking energy: -137.510 Base-Backbone interact. energy: 0.160 local terms energy: -165.885885 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -539.044591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.044591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.753711 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -147.971 Base-Backbone interact. energy: -0.644 local terms energy: -173.216231 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. 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: -455.685200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.685200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.316348 (E_RNA) where: Base-Base interactions energy: -304.717 where: short stacking energy: -119.872 Base-Backbone interact. energy: 0.417 local terms energy: -156.016532 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -719.470239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.470239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.480369 (E_RNA) where: Base-Base interactions energy: -486.161 where: short stacking energy: -202.346 Base-Backbone interact. energy: 0.160 local terms energy: -235.479448 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -61.479 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -702.394199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.394199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.579428 (E_RNA) where: Base-Base interactions energy: -473.624 where: short stacking energy: -217.966 Base-Backbone interact. energy: -1.235 local terms energy: -228.720786 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -66.482 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -665.374671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.374671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.115832 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -209.950 Base-Backbone interact. energy: -0.336 local terms energy: -227.669869 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -646.016334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.016334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.531667 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -170.061 Base-Backbone interact. energy: -1.356 local terms energy: -212.862717 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 5.515 (S_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: 9 Temperature: 1.100000 Total energy: -646.057992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.057992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.821499 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -186.098 Base-Backbone interact. energy: 0.916 local terms energy: -219.548743 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -539.457095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.457095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.009088 (E_RNA) where: Base-Base interactions energy: -351.233 where: short stacking energy: -157.092 Base-Backbone interact. energy: 0.316 local terms energy: -195.092124 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -498.704711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.704711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.917547 (E_RNA) where: Base-Base interactions energy: -338.631 where: short stacking energy: -157.791 Base-Backbone interact. energy: -1.643 local terms energy: -166.642883 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -568.853059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.853059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926583 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -157.568 Base-Backbone interact. energy: 0.778 local terms energy: -180.080180 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -490.394130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.394130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.599130 (E_RNA) where: Base-Base interactions energy: -335.957 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.703 local terms energy: -154.939178 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -473.664312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.664312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.351365 (E_RNA) where: Base-Base interactions energy: -321.566 where: short stacking energy: -131.755 Base-Backbone interact. energy: 0.184 local terms energy: -159.969044 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -713.402690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.402690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.407603 (E_RNA) where: Base-Base interactions energy: -476.664 where: short stacking energy: -201.622 Base-Backbone interact. energy: -0.276 local terms energy: -237.467613 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -699.814102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.814102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.620239 (E_RNA) where: Base-Base interactions energy: -467.280 where: short stacking energy: -185.201 Base-Backbone interact. energy: -0.777 local terms energy: -234.564020 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -56.774 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. 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: -651.875736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.875736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.031249 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -195.478 Base-Backbone interact. energy: -0.331 local terms energy: -209.072442 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -638.439095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.439095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.677397 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -194.006 Base-Backbone interact. energy: -0.354 local terms energy: -226.858234 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: 7.238 (S_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: 10 Temperature: 1.100000 Total energy: -649.842233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.842233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.253782 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -209.149 Base-Backbone interact. energy: -0.419 local terms energy: -222.355049 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -525.275100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.275100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.344272 (E_RNA) where: Base-Base interactions energy: -354.583 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.261 local terms energy: -177.499767 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 7.069 (S_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: -615.458734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.458734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.573810 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.600 local terms energy: -203.517377 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -530.966922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.966922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.670349 (E_RNA) where: Base-Base interactions energy: -372.523 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.209 local terms energy: -160.938530 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -533.888395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.888395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.587718 (E_RNA) where: Base-Base interactions energy: -361.631 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.869 local terms energy: -175.088303 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -504.462073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.462073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.039729 (E_RNA) where: Base-Base interactions energy: -357.247 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.156 local terms energy: -151.636473 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -722.159511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.159511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.040332 (E_RNA) where: Base-Base interactions energy: -507.607 where: short stacking energy: -218.272 Base-Backbone interact. energy: -0.087 local terms energy: -216.346393 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -725.368268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.368268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.931780 (E_RNA) where: Base-Base interactions energy: -505.292 where: short stacking energy: -210.887 Base-Backbone interact. energy: -3.073 local terms energy: -218.566477 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -652.287577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.287577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.837948 (E_RNA) where: Base-Base interactions energy: -439.884 where: short stacking energy: -191.674 Base-Backbone interact. energy: -0.245 local terms energy: -214.708524 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -638.098636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.098636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.971737 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -185.276 Base-Backbone interact. energy: -1.159 local terms energy: -227.610101 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -54.353 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -648.915030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.915030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.314229 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -190.614 Base-Backbone interact. energy: 1.762 local terms energy: -225.861257 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -58.314 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -627.984789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.984789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.991293 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -196.875 Base-Backbone interact. energy: -1.235 local terms energy: -195.521417 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -556.484458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.484458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.744318 (E_RNA) where: Base-Base interactions energy: -369.688 where: short stacking energy: -154.254 Base-Backbone interact. energy: 0.318 local terms energy: -189.374739 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -557.503932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.708526 (E_RNA) where: Base-Base interactions energy: -374.543 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.821 local terms energy: -183.345113 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -496.765241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.765241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.444744 (E_RNA) where: Base-Base interactions energy: -319.145 where: short stacking energy: -142.079 Base-Backbone interact. energy: -1.309 local terms energy: -179.991221 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. 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: -500.764256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.764256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.794097 (E_RNA) where: Base-Base interactions energy: -353.901 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.739 local terms energy: -148.153923 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -743.114137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.114137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.900352 (E_RNA) where: Base-Base interactions energy: -516.705 where: short stacking energy: -202.171 Base-Backbone interact. energy: -2.029 local terms energy: -227.165827 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -704.007199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.007199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.467425 (E_RNA) where: Base-Base interactions energy: -478.599 where: short stacking energy: -208.866 Base-Backbone interact. energy: -0.562 local terms energy: -227.305546 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -652.008143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.008143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.972816 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -181.880 Base-Backbone interact. energy: -2.099 local terms energy: -224.896207 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -623.885766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.885766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.916572 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -188.162 Base-Backbone interact. energy: -0.338 local terms energy: -210.103712 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -641.463055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.463055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.277167 (E_RNA) where: Base-Base interactions energy: -415.810 where: short stacking energy: -167.191 Base-Backbone interact. energy: -1.687 local terms energy: -225.779921 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -665.352237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.352237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.518635 (E_RNA) where: Base-Base interactions energy: -457.377 where: short stacking energy: -199.213 Base-Backbone interact. energy: 0.730 local terms energy: -209.871738 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -597.016610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.016610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534535 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -168.227 Base-Backbone interact. energy: -1.350 local terms energy: -186.346176 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -534.815477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.815477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.591657 (E_RNA) where: Base-Base interactions energy: -367.885 where: short stacking energy: -151.366 Base-Backbone interact. energy: -1.485 local terms energy: -168.221928 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -528.973657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.973657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.160298 (E_RNA) where: Base-Base interactions energy: -375.057 where: short stacking energy: -149.710 Base-Backbone interact. energy: 1.942 local terms energy: -162.044736 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -458.477931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.477931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.931130 (E_RNA) where: Base-Base interactions energy: -309.672 where: short stacking energy: -125.601 Base-Backbone interact. energy: 0.691 local terms energy: -150.949421 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -737.377523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.377523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.274132 (E_RNA) where: Base-Base interactions energy: -499.567 where: short stacking energy: -200.049 Base-Backbone interact. energy: -0.467 local terms energy: -239.240605 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -59.880 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -685.521121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.521121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.441511 (E_RNA) where: Base-Base interactions energy: -465.798 where: short stacking energy: -195.519 Base-Backbone interact. energy: 1.343 local terms energy: -222.987018 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -58.505 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -692.874218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.874218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.756273 (E_RNA) where: Base-Base interactions energy: -466.317 where: short stacking energy: -208.109 Base-Backbone interact. energy: -1.268 local terms energy: -231.171392 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: 5.882 (S_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: 13 Temperature: 1.050000 Total energy: -662.846761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.846761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.796185 (E_RNA) where: Base-Base interactions energy: -449.498 where: short stacking energy: -182.327 Base-Backbone interact. energy: 0.822 local terms energy: -216.120809 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -56.551 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -608.884105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.884105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157338 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -183.913 Base-Backbone interact. energy: -0.335 local terms energy: -192.923984 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -650.503125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.503125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.784843 (E_RNA) where: Base-Base interactions energy: -455.865 where: short stacking energy: -175.131 Base-Backbone interact. energy: 4.344 local terms energy: -201.263860 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -595.891664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.891664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941980 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.317 local terms energy: -175.244902 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -584.942836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.942836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.665687 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -175.189 Base-Backbone interact. energy: 2.388 local terms energy: -183.200592 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -510.706565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.706565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.299486 (E_RNA) where: Base-Base interactions energy: -333.965 where: short stacking energy: -134.649 Base-Backbone interact. energy: 1.348 local terms energy: -181.682140 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -459.829202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.829202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.169748 (E_RNA) where: Base-Base interactions energy: -305.227 where: short stacking energy: -138.313 Base-Backbone interact. energy: -1.978 local terms energy: -156.964145 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -734.624548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.624548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.115756 (E_RNA) where: Base-Base interactions energy: -497.353 where: short stacking energy: -204.729 Base-Backbone interact. energy: -1.433 local terms energy: -237.330254 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -692.914598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.914598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.699869 (E_RNA) where: Base-Base interactions energy: -473.893 where: short stacking energy: -192.546 Base-Backbone interact. energy: -2.804 local terms energy: -218.003528 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -673.512891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.512891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.714939 (E_RNA) where: Base-Base interactions energy: -449.852 where: short stacking energy: -201.411 Base-Backbone interact. energy: -0.973 local terms energy: -225.889355 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -56.397 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -687.505829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.505829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.434982 (E_RNA) where: Base-Base interactions energy: -469.220 where: short stacking energy: -196.887 Base-Backbone interact. energy: -0.388 local terms energy: -222.827033 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -640.302554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.302554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.399611 (E_RNA) where: Base-Base interactions energy: -443.302 where: short stacking energy: -168.103 Base-Backbone interact. energy: -1.061 local terms energy: -199.036757 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -603.761735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.761735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.282922 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.258 local terms energy: -194.214016 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -611.408629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.408629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.594148 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -179.399 Base-Backbone interact. energy: -0.517 local terms energy: -180.522256 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -570.107691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.531696 (E_RNA) where: Base-Base interactions energy: -378.512 where: short stacking energy: -153.025 Base-Backbone interact. energy: 0.310 local terms energy: -193.330248 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -488.427935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.427935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.578367 (E_RNA) where: Base-Base interactions energy: -349.664 where: short stacking energy: -136.013 Base-Backbone interact. energy: 4.277 local terms energy: -148.192128 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -426.160198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.160198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.703699 (E_RNA) where: Base-Base interactions energy: -281.639 where: short stacking energy: -127.344 Base-Backbone interact. energy: 0.758 local terms energy: -154.821952 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 9.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -745.606671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.606671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.430244 (E_RNA) where: Base-Base interactions energy: -513.198 where: short stacking energy: -194.519 Base-Backbone interact. energy: -1.607 local terms energy: -232.624535 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -58.101 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -694.364244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.364244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.052720 (E_RNA) where: Base-Base interactions energy: -472.854 where: short stacking energy: -206.673 Base-Backbone interact. energy: -1.363 local terms energy: -222.835798 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -668.585676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.585676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.467262 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -203.047 Base-Backbone interact. energy: -1.382 local terms energy: -225.969128 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 2.882 (S_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: 15 Temperature: 1.050000 Total energy: -671.143303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.143303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.398549 (E_RNA) where: Base-Base interactions energy: -455.010 where: short stacking energy: -189.062 Base-Backbone interact. energy: 4.564 local terms energy: -223.952488 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -629.977060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.977060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.536051 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.703 local terms energy: -213.689662 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -54.197 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -621.275533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.275533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.124090 (E_RNA) where: Base-Base interactions energy: -433.775 where: short stacking energy: -173.535 Base-Backbone interact. energy: 1.684 local terms energy: -191.033248 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -576.955441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.955441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.030733 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -161.541 Base-Backbone interact. energy: 1.838 local terms energy: -176.446780 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -561.219731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.219731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.329264 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -159.394 Base-Backbone interact. energy: 4.324 local terms energy: -182.470624 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -484.402106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.402106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.235876 (E_RNA) where: Base-Base interactions energy: -316.368 where: short stacking energy: -126.784 Base-Backbone interact. energy: -0.518 local terms energy: -173.350772 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -397.540709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.540709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.612254 (E_RNA) where: Base-Base interactions energy: -259.452 where: short stacking energy: -114.417 Base-Backbone interact. energy: -2.179 local terms energy: -145.981401 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -753.308392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.308392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.242091 (E_RNA) where: Base-Base interactions energy: -515.627 where: short stacking energy: -215.274 Base-Backbone interact. energy: -1.206 local terms energy: -238.409225 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -701.644250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.644250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.545003 (E_RNA) where: Base-Base interactions energy: -476.645 where: short stacking energy: -209.849 Base-Backbone interact. energy: -0.400 local terms energy: -226.500329 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -718.192581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.192581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.762608 (E_RNA) where: Base-Base interactions energy: -485.237 where: short stacking energy: -205.939 Base-Backbone interact. energy: -2.214 local terms energy: -234.311393 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -655.429214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.429214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.905196 (E_RNA) where: Base-Base interactions energy: -462.623 where: short stacking energy: -188.363 Base-Backbone interact. energy: 0.342 local terms energy: -196.624560 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -651.971605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.971605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.630099 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -191.618 Base-Backbone interact. energy: -0.836 local terms energy: -215.183881 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -59.872 Dist. restrs. and SS energy: 4.658 (S_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: 16 Temperature: 1.150000 Total energy: -641.067489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.067489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.206654 (E_RNA) where: Base-Base interactions energy: -450.509 where: short stacking energy: -186.677 Base-Backbone interact. energy: -0.756 local terms energy: -191.941207 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -590.250676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.868278 (E_RNA) where: Base-Base interactions energy: -390.148 where: short stacking energy: -169.206 Base-Backbone interact. energy: -1.273 local terms energy: -201.447212 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -589.298313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.298313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.876498 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.531 local terms energy: -193.213346 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -499.940712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.940712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.029252 (E_RNA) where: Base-Base interactions energy: -339.632 where: short stacking energy: -127.112 Base-Backbone interact. energy: -1.102 local terms energy: -165.294382 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -437.324402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.324402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.257119 (E_RNA) where: Base-Base interactions energy: -288.025 where: short stacking energy: -121.580 Base-Backbone interact. energy: 1.247 local terms energy: -161.478217 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 10.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -758.402063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.402063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.664137 (E_RNA) where: Base-Base interactions energy: -539.307 where: short stacking energy: -209.852 Base-Backbone interact. energy: -1.786 local terms energy: -218.571097 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -721.289208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.289208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.704124 (E_RNA) where: Base-Base interactions energy: -479.244 where: short stacking energy: -199.048 Base-Backbone interact. energy: -0.334 local terms energy: -244.125682 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -60.824 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -692.136896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.136896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.772740 (E_RNA) where: Base-Base interactions energy: -455.247 where: short stacking energy: -210.653 Base-Backbone interact. energy: 0.667 local terms energy: -239.193447 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -69.907 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -656.717585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.717585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.894391 (E_RNA) where: Base-Base interactions energy: -444.979 where: short stacking energy: -186.378 Base-Backbone interact. energy: -0.188 local terms energy: -214.727061 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -617.279526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.279526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.341818 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -172.448 Base-Backbone interact. energy: -1.509 local terms energy: -208.164436 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -628.717509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.717509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.932831 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -178.684 Base-Backbone interact. energy: -0.795 local terms energy: -205.820962 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -573.363263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006487 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.931 local terms energy: -173.995394 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -571.844239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.844239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.387987 (E_RNA) where: Base-Base interactions energy: -388.232 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.490 local terms energy: -184.665592 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -482.846160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.846160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.502394 (E_RNA) where: Base-Base interactions energy: -335.757 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.850 local terms energy: -160.895035 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 14.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -449.145839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.145839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.335331 (E_RNA) where: Base-Base interactions energy: -310.430 where: short stacking energy: -128.497 Base-Backbone interact. energy: 0.185 local terms energy: -148.089872 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -750.623202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.623202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.786325 (E_RNA) where: Base-Base interactions energy: -507.247 where: short stacking energy: -226.908 Base-Backbone interact. energy: -0.107 local terms energy: -244.432184 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -724.131822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.131822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.647874 (E_RNA) where: Base-Base interactions energy: -491.386 where: short stacking energy: -211.620 Base-Backbone interact. energy: -1.990 local terms energy: -232.272208 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -57.988 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -668.466721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.466721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.067583 (E_RNA) where: Base-Base interactions energy: -452.737 where: short stacking energy: -200.042 Base-Backbone interact. energy: 3.585 local terms energy: -220.915053 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -678.741019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.741019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.751347 (E_RNA) where: Base-Base interactions energy: -460.321 where: short stacking energy: -209.277 Base-Backbone interact. energy: -1.184 local terms energy: -219.245803 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -56.593 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -629.652424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.652424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.735495 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -188.493 Base-Backbone interact. energy: -2.097 local terms energy: -208.901533 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 7.083 (S_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: -622.113678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.113678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.281943 (E_RNA) where: Base-Base interactions energy: -435.640 where: short stacking energy: -172.230 Base-Backbone interact. energy: -1.215 local terms energy: -187.426276 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -596.888774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825119 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -159.123 Base-Backbone interact. energy: 0.338 local terms energy: -206.823537 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -563.855237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.855237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.648395 (E_RNA) where: Base-Base interactions energy: -379.760 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.570 local terms energy: -186.317731 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -477.203460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.203460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.985995 (E_RNA) where: Base-Base interactions energy: -317.954 where: short stacking energy: -117.219 Base-Backbone interact. energy: -0.991 local terms energy: -164.041576 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -512.168659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.168659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.087791 (E_RNA) where: Base-Base interactions energy: -361.760 where: short stacking energy: -147.980 Base-Backbone interact. energy: -1.504 local terms energy: -151.822992 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -741.601028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.601028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.958590 (E_RNA) where: Base-Base interactions energy: -507.275 where: short stacking energy: -227.765 Base-Backbone interact. energy: -1.737 local terms energy: -233.946597 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -722.458293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.458293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.165628 (E_RNA) where: Base-Base interactions energy: -495.456 where: short stacking energy: -205.994 Base-Backbone interact. energy: -0.955 local terms energy: -228.755069 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -57.504 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -672.009237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.009237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.219133 (E_RNA) where: Base-Base interactions energy: -453.123 where: short stacking energy: -182.525 Base-Backbone interact. energy: -0.784 local terms energy: -220.312472 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -677.329069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.329069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.969378 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -205.606 Base-Backbone interact. energy: -0.434 local terms energy: -236.591107 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -618.379624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.379624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.873431 (E_RNA) where: Base-Base interactions energy: -426.122 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.061 local terms energy: -198.690839 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -611.297188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.297188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.827386 (E_RNA) where: Base-Base interactions energy: -406.634 where: short stacking energy: -172.660 Base-Backbone interact. energy: 0.323 local terms energy: -210.516438 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -575.609360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088183 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -162.657 Base-Backbone interact. energy: 1.805 local terms energy: -184.155198 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -578.227070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.810749 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.555 local terms energy: -177.577711 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -462.603369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.603369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.344905 (E_RNA) where: Base-Base interactions energy: -292.463 where: short stacking energy: -113.958 Base-Backbone interact. energy: 1.277 local terms energy: -173.159069 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -498.426212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.426212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.460635 (E_RNA) where: Base-Base interactions energy: -345.364 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.936 local terms energy: -155.160415 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -747.901942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.901942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.805013 (E_RNA) where: Base-Base interactions energy: -502.536 where: short stacking energy: -230.379 Base-Backbone interact. energy: -1.692 local terms energy: -245.576602 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -740.575852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.575852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.206520 (E_RNA) where: Base-Base interactions energy: -500.948 where: short stacking energy: -211.589 Base-Backbone interact. energy: -1.284 local terms energy: -239.974866 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -59.444 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -697.135643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.135643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.476155 (E_RNA) where: Base-Base interactions energy: -469.084 where: short stacking energy: -202.455 Base-Backbone interact. energy: 0.198 local terms energy: -229.590287 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -695.518933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.518933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.448347 (E_RNA) where: Base-Base interactions energy: -457.603 where: short stacking energy: -219.676 Base-Backbone interact. energy: -1.559 local terms energy: -239.285929 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -76.181 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -630.177652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.177652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.323270 (E_RNA) where: Base-Base interactions energy: -430.389 where: short stacking energy: -164.425 Base-Backbone interact. energy: -2.172 local terms energy: -205.762696 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 8.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -614.694391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.694391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.240579 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.651 local terms energy: -202.674264 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -603.734157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.734157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.231573 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -163.486 Base-Backbone interact. energy: 1.750 local terms energy: -214.746937 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -570.510425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182778 (E_RNA) where: Base-Base interactions energy: -387.922 where: short stacking energy: -156.195 Base-Backbone interact. energy: 0.114 local terms energy: -185.375002 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -522.362429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.362429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.100822 (E_RNA) where: Base-Base interactions energy: -348.745 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.737 local terms energy: -174.618590 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -426.048946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.048946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.858843 (E_RNA) where: Base-Base interactions energy: -289.546 where: short stacking energy: -117.785 Base-Backbone interact. energy: -0.432 local terms energy: -142.881524 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -757.828196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.828196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.336418 (E_RNA) where: Base-Base interactions energy: -517.755 where: short stacking energy: -224.099 Base-Backbone interact. energy: -1.369 local terms energy: -241.212487 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -743.877461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.877461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.595391 (E_RNA) where: Base-Base interactions energy: -513.717 where: short stacking energy: -219.085 Base-Backbone interact. energy: -1.806 local terms energy: -230.072382 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -697.198582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.198582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.696030 (E_RNA) where: Base-Base interactions energy: -471.271 where: short stacking energy: -198.973 Base-Backbone interact. energy: 1.034 local terms energy: -229.459157 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -637.917960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.917960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.872698 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -179.915 Base-Backbone interact. energy: 0.150 local terms energy: -206.623033 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -665.863356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.863356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.406259 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -198.314 Base-Backbone interact. energy: 0.893 local terms energy: -227.808330 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -610.399806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.399806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.104621 (E_RNA) where: Base-Base interactions energy: -419.558 where: short stacking energy: -177.846 Base-Backbone interact. energy: -0.838 local terms energy: -190.707949 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -605.715874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.715874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.798513 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -184.967 Base-Backbone interact. energy: -1.784 local terms energy: -189.840876 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -551.227547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.079773 (E_RNA) where: Base-Base interactions energy: -362.207 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.645 local terms energy: -191.228195 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -534.183309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.183309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.072561 (E_RNA) where: Base-Base interactions energy: -363.347 where: short stacking energy: -159.466 Base-Backbone interact. energy: 5.406 local terms energy: -181.131527 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -485.670404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.670404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.371332 (E_RNA) where: Base-Base interactions energy: -332.534 where: short stacking energy: -141.522 Base-Backbone interact. energy: -1.865 local terms energy: -156.972040 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -756.438255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.438255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.027137 (E_RNA) where: Base-Base interactions energy: -519.611 where: short stacking energy: -231.213 Base-Backbone interact. energy: 3.121 local terms energy: -241.537817 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -69.256 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -722.958327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.958327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.556021 (E_RNA) where: Base-Base interactions energy: -479.823 where: short stacking energy: -217.085 Base-Backbone interact. energy: -0.631 local terms energy: -245.101767 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -65.224 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -686.619763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.619763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.492759 (E_RNA) where: Base-Base interactions energy: -480.484 where: short stacking energy: -209.884 Base-Backbone interact. energy: -0.620 local terms energy: -207.389177 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -653.312464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.312464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.983931 (E_RNA) where: Base-Base interactions energy: -454.906 where: short stacking energy: -174.877 Base-Backbone interact. energy: -2.947 local terms energy: -200.130843 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -53.154 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. 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: -650.477694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.477694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.135517 (E_RNA) where: Base-Base interactions energy: -442.763 where: short stacking energy: -188.484 Base-Backbone interact. energy: -0.555 local terms energy: -208.817408 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -619.811778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.811778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.824015 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -178.983 Base-Backbone interact. energy: -1.922 local terms energy: -186.552017 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: 3.012 (S_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: 22 Temperature: 1.200000 Total energy: -612.006979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.006979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.409161 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.656 local terms energy: -201.896069 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -551.850564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.850564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150142 (E_RNA) where: Base-Base interactions energy: -366.990 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.968 local terms energy: -187.191309 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -539.349982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.349982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.544790 (E_RNA) where: Base-Base interactions energy: -371.432 where: short stacking energy: -146.322 Base-Backbone interact. energy: 3.646 local terms energy: -173.758989 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -448.062773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.062773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.544569 (E_RNA) where: Base-Base interactions energy: -292.095 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.977 local terms energy: -161.472785 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -774.339164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.339164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.014168 (E_RNA) where: Base-Base interactions energy: -515.730 where: short stacking energy: -214.821 Base-Backbone interact. energy: -0.648 local terms energy: -260.636531 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -67.619 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -739.575111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.575111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.897152 (E_RNA) where: Base-Base interactions energy: -512.980 where: short stacking energy: -229.716 Base-Backbone interact. energy: -0.539 local terms energy: -228.378259 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -725.803832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.803832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.143180 (E_RNA) where: Base-Base interactions energy: -494.747 where: short stacking energy: -218.579 Base-Backbone interact. energy: -1.155 local terms energy: -232.241699 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -647.542403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.542403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.743592 (E_RNA) where: Base-Base interactions energy: -460.692 where: short stacking energy: -172.838 Base-Backbone interact. energy: -1.053 local terms energy: -188.999056 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. 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: -665.116651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.116651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.558986 (E_RNA) where: Base-Base interactions energy: -452.919 where: short stacking energy: -200.019 Base-Backbone interact. energy: -1.551 local terms energy: -213.088834 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -61.044 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -624.642592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.642592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.025932 (E_RNA) where: Base-Base interactions energy: -407.726 where: short stacking energy: -170.359 Base-Backbone interact. energy: -1.537 local terms energy: -217.763062 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -610.707508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.707508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.680189 (E_RNA) where: Base-Base interactions energy: -407.975 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.701 local terms energy: -205.003528 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -578.037405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.890615 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.301 local terms energy: -190.051345 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -547.868089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.868089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.030571 (E_RNA) where: Base-Base interactions energy: -395.636 where: short stacking energy: -166.150 Base-Backbone interact. energy: -2.171 local terms energy: -153.222715 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -455.064057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.064057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.096413 (E_RNA) where: Base-Base interactions energy: -313.990 where: short stacking energy: -130.836 Base-Backbone interact. energy: -1.017 local terms energy: -147.089570 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -732.702930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.702930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.182658 (E_RNA) where: Base-Base interactions energy: -494.197 where: short stacking energy: -206.571 Base-Backbone interact. energy: -0.512 local terms energy: -240.474490 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -748.326306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.326306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.218189 (E_RNA) where: Base-Base interactions energy: -511.598 where: short stacking energy: -217.934 Base-Backbone interact. energy: -0.389 local terms energy: -239.230668 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -666.107489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.107489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.745780 (E_RNA) where: Base-Base interactions energy: -458.171 where: short stacking energy: -188.335 Base-Backbone interact. energy: -1.770 local terms energy: -208.804347 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -669.161270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.161270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.375319 (E_RNA) where: Base-Base interactions energy: -457.346 where: short stacking energy: -198.872 Base-Backbone interact. energy: -0.085 local terms energy: -213.944544 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. 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: -621.968091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.968091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.529436 (E_RNA) where: Base-Base interactions energy: -418.749 where: short stacking energy: -161.264 Base-Backbone interact. energy: 0.299 local terms energy: -205.079343 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -627.469928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.469928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.202996 (E_RNA) where: Base-Base interactions energy: -434.761 where: short stacking energy: -180.583 Base-Backbone interact. energy: -1.593 local terms energy: -192.848614 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -628.337212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.337212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.418575 (E_RNA) where: Base-Base interactions energy: -429.543 where: short stacking energy: -168.022 Base-Backbone interact. energy: 1.473 local terms energy: -202.348685 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -564.704876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.704876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061306 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -152.007 Base-Backbone interact. energy: -1.362 local terms energy: -160.769176 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 4.356 (S_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: 24 Temperature: 1.300000 Total energy: -514.232720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.232720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.959564 (E_RNA) where: Base-Base interactions energy: -360.389 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.162 local terms energy: -156.409159 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -481.261433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.261433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.670996 (E_RNA) where: Base-Base interactions energy: -318.511 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.605 local terms energy: -164.554974 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -741.392202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.392202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.100799 (E_RNA) where: Base-Base interactions energy: -506.704 where: short stacking energy: -233.588 Base-Backbone interact. energy: 2.425 local terms energy: -239.821487 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -61.537 Dist. restrs. and SS energy: 2.709 (S_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: 25 Temperature: 0.950000 Total energy: -756.841898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.841898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.277043 (E_RNA) where: Base-Base interactions energy: -521.034 where: short stacking energy: -225.859 Base-Backbone interact. energy: -1.094 local terms energy: -238.148557 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -64.839 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -666.229287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.229287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.765278 (E_RNA) where: Base-Base interactions energy: -440.771 where: short stacking energy: -198.545 Base-Backbone interact. energy: -1.970 local terms energy: -230.023390 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -657.579118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.579118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.834017 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -183.153 Base-Backbone interact. energy: -0.811 local terms energy: -230.787234 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -610.311862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.311862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.773440 (E_RNA) where: Base-Base interactions energy: -410.044 where: short stacking energy: -168.766 Base-Backbone interact. energy: -1.742 local terms energy: -200.987596 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -631.339285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.339285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.375058 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -180.283 Base-Backbone interact. energy: 0.640 local terms energy: -219.986971 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 2.036 (S_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: 25 Temperature: 1.200000 Total energy: -624.840753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.840753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.819982 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -182.535 Base-Backbone interact. energy: -0.580 local terms energy: -203.179237 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -566.038932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.038932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.955468 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.531 local terms energy: -181.471688 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -542.043923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.043923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.791126 (E_RNA) where: Base-Base interactions energy: -344.041 where: short stacking energy: -136.884 Base-Backbone interact. energy: 0.628 local terms energy: -203.378163 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -439.090774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.090774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.110522 (E_RNA) where: Base-Base interactions energy: -281.597 where: short stacking energy: -110.492 Base-Backbone interact. energy: 0.010 local terms energy: -160.523401 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -760.931607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.931607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.033019 (E_RNA) where: Base-Base interactions energy: -520.109 where: short stacking energy: -217.337 Base-Backbone interact. energy: -0.477 local terms energy: -242.446985 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -64.439 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -704.388856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.388856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.212216 (E_RNA) where: Base-Base interactions energy: -466.086 where: short stacking energy: -203.216 Base-Backbone interact. energy: -1.155 local terms energy: -238.972004 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -62.935 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -693.934698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.934698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.149501 (E_RNA) where: Base-Base interactions energy: -490.772 where: short stacking energy: -213.803 Base-Backbone interact. energy: 1.801 local terms energy: -210.178636 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -57.806 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -676.682463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.682463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.726540 (E_RNA) where: Base-Base interactions energy: -459.567 where: short stacking energy: -197.650 Base-Backbone interact. energy: 4.038 local terms energy: -224.197101 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -60.836 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -629.699813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.699813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.581676 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -184.774 Base-Backbone interact. energy: 0.049 local terms energy: -193.573177 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -606.838721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.838721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.834819 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -171.176 Base-Backbone interact. energy: -2.115 local terms energy: -197.729661 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -606.492256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.492256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.106420 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -166.511 Base-Backbone interact. energy: -1.231 local terms energy: -200.977830 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -571.306098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.306098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752300 (E_RNA) where: Base-Base interactions energy: -392.750 where: short stacking energy: -159.734 Base-Backbone interact. energy: -1.319 local terms energy: -180.684240 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -497.156123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.156123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.810881 (E_RNA) where: Base-Base interactions energy: -333.464 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.862 local terms energy: -168.485087 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -523.143683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.143683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.634368 (E_RNA) where: Base-Base interactions energy: -344.612 where: short stacking energy: -147.423 Base-Backbone interact. energy: 1.174 local terms energy: -185.195901 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -758.785696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.785696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.665290 (E_RNA) where: Base-Base interactions energy: -527.103 where: short stacking energy: -218.757 Base-Backbone interact. energy: -1.829 local terms energy: -232.733201 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -62.266 Dist. restrs. and SS energy: 2.880 (S_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: 27 Temperature: 0.950000 Total energy: -718.897325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.897325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.309020 (E_RNA) where: Base-Base interactions energy: -494.270 where: short stacking energy: -216.352 Base-Backbone interact. energy: 0.042 local terms energy: -229.081463 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -678.394436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.394436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.660150 (E_RNA) where: Base-Base interactions energy: -464.439 where: short stacking energy: -201.632 Base-Backbone interact. energy: -0.721 local terms energy: -215.500535 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -690.102654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.102654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.082953 (E_RNA) where: Base-Base interactions energy: -469.623 where: short stacking energy: -203.843 Base-Backbone interact. energy: 0.964 local terms energy: -224.424057 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -652.887056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.887056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.585080 (E_RNA) where: Base-Base interactions energy: -449.753 where: short stacking energy: -185.052 Base-Backbone interact. energy: 1.267 local terms energy: -206.098666 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -623.591976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.591976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.887706 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -177.498 Base-Backbone interact. energy: -0.212 local terms energy: -214.250209 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -56.264 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -563.099372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.099372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.750104 (E_RNA) where: Base-Base interactions energy: -374.253 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.158 local terms energy: -192.338997 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -582.024616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.024616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.432380 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -168.942 Base-Backbone interact. energy: 0.596 local terms energy: -163.667693 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -524.248919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.248919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.391583 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.312 local terms energy: -173.356856 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -521.742122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.742122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.743738 (E_RNA) where: Base-Base interactions energy: -357.072 where: short stacking energy: -137.579 Base-Backbone interact. energy: 0.973 local terms energy: -169.645102 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -754.677019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.677019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.671997 (E_RNA) where: Base-Base interactions energy: -514.202 where: short stacking energy: -218.365 Base-Backbone interact. energy: -1.271 local terms energy: -241.198853 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -714.468874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.468874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.411557 (E_RNA) where: Base-Base interactions energy: -492.085 where: short stacking energy: -205.315 Base-Backbone interact. energy: -0.263 local terms energy: -225.063515 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -62.294 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -699.573723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.573723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.013539 (E_RNA) where: Base-Base interactions energy: -470.508 where: short stacking energy: -200.590 Base-Backbone interact. energy: 0.125 local terms energy: -231.630795 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -695.433834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.433834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.543657 (E_RNA) where: Base-Base interactions energy: -476.240 where: short stacking energy: -206.327 Base-Backbone interact. energy: -0.663 local terms energy: -221.640801 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -649.744955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.744955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.583249 (E_RNA) where: Base-Base interactions energy: -443.987 where: short stacking energy: -183.525 Base-Backbone interact. energy: -0.231 local terms energy: -208.365192 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -602.300114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.300114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881476 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -173.230 Base-Backbone interact. energy: -1.820 local terms energy: -179.479174 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -612.136446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.136446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.808483 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -165.200 Base-Backbone interact. energy: -1.334 local terms energy: -187.040895 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -561.962364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334934 (E_RNA) where: Base-Base interactions energy: -363.865 where: short stacking energy: -134.489 Base-Backbone interact. energy: -0.978 local terms energy: -199.491403 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -518.048155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.048155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.605449 (E_RNA) where: Base-Base interactions energy: -356.142 where: short stacking energy: -143.303 Base-Backbone interact. energy: 0.608 local terms energy: -164.071802 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -468.524633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.524633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.154154 (E_RNA) where: Base-Base interactions energy: -308.539 where: short stacking energy: -132.062 Base-Backbone interact. energy: -1.488 local terms energy: -166.127482 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -744.677035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.677035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.101550 (E_RNA) where: Base-Base interactions energy: -531.253 where: short stacking energy: -216.363 Base-Backbone interact. energy: -0.337 local terms energy: -215.511339 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -705.910598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.910598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.719348 (E_RNA) where: Base-Base interactions energy: -478.716 where: short stacking energy: -198.270 Base-Backbone interact. energy: 1.555 local terms energy: -231.557765 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -720.904312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.904312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.498012 (E_RNA) where: Base-Base interactions energy: -491.434 where: short stacking energy: -220.099 Base-Backbone interact. energy: -0.284 local terms energy: -230.779647 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -63.878 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -688.296653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.296653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.505507 (E_RNA) where: Base-Base interactions energy: -467.711 where: short stacking energy: -197.577 Base-Backbone interact. energy: -0.350 local terms energy: -222.444580 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. 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: -642.293222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.293222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.507610 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -183.898 Base-Backbone interact. energy: -1.142 local terms energy: -211.205429 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 2.214 (S_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: 29 Temperature: 1.150000 Total energy: -623.735413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.735413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.839412 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -177.071 Base-Backbone interact. energy: 0.761 local terms energy: -197.037099 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -574.116100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.116100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.130656 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -151.116 Base-Backbone interact. energy: 1.286 local terms energy: -192.051022 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -585.940706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716172 (E_RNA) where: Base-Base interactions energy: -399.012 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.324 local terms energy: -190.380864 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -536.467132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.467132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.675339 (E_RNA) where: Base-Base interactions energy: -348.296 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.439 local terms energy: -191.940935 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -456.188724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.188724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.711497 (E_RNA) where: Base-Base interactions energy: -316.285 where: short stacking energy: -131.664 Base-Backbone interact. energy: 3.651 local terms energy: -147.078129 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -738.904796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.904796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.288864 (E_RNA) where: Base-Base interactions energy: -522.930 where: short stacking energy: -206.320 Base-Backbone interact. energy: -0.040 local terms energy: -218.318691 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -64.276 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -703.647034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.647034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.796245 (E_RNA) where: Base-Base interactions energy: -492.234 where: short stacking energy: -209.876 Base-Backbone interact. energy: -1.044 local terms energy: -214.518073 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -56.653 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -697.108729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.108729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.811209 (E_RNA) where: Base-Base interactions energy: -473.605 where: short stacking energy: -195.493 Base-Backbone interact. energy: -1.396 local terms energy: -224.810931 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -692.709109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.709109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.245318 (E_RNA) where: Base-Base interactions energy: -463.588 where: short stacking energy: -198.175 Base-Backbone interact. energy: -1.947 local terms energy: -228.710268 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -647.793359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.793359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.256440 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -186.544 Base-Backbone interact. energy: -1.354 local terms energy: -214.297148 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -631.501347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.501347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.196151 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.562 local terms energy: -211.608129 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -605.358956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886326 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -188.669 Base-Backbone interact. energy: -0.431 local terms energy: -198.686435 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -580.713894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881258 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.603 local terms energy: -186.430256 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -536.930353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.930353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.691915 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.815 local terms energy: -169.038053 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -458.648624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.648624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.146055 (E_RNA) where: Base-Base interactions energy: -302.843 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.817 local terms energy: -161.486282 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -735.320323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.320323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.623500 (E_RNA) where: Base-Base interactions energy: -503.876 where: short stacking energy: -209.680 Base-Backbone interact. energy: -0.088 local terms energy: -232.659483 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -713.594378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.594378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.590193 (E_RNA) where: Base-Base interactions energy: -499.073 where: short stacking energy: -194.610 Base-Backbone interact. energy: -0.406 local terms energy: -216.111034 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 1.996 (S_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: 31 Temperature: 1.000000 Total energy: -668.204017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.204017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.095497 (E_RNA) where: Base-Base interactions energy: -452.867 where: short stacking energy: -198.066 Base-Backbone interact. energy: -1.346 local terms energy: -218.882373 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -53.154 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -655.696629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.696629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.731705 (E_RNA) where: Base-Base interactions energy: -442.661 where: short stacking energy: -188.273 Base-Backbone interact. energy: -1.759 local terms energy: -213.312056 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -54.474 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -641.186242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.186242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.938750 (E_RNA) where: Base-Base interactions energy: -412.807 where: short stacking energy: -166.764 Base-Backbone interact. energy: 0.666 local terms energy: -230.797299 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -54.470 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -632.719062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.719062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.580192 (E_RNA) where: Base-Base interactions energy: -458.899 where: short stacking energy: -174.197 Base-Backbone interact. energy: 3.213 local terms energy: -178.894288 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -582.932609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.932609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536976 (E_RNA) where: Base-Base interactions energy: -396.390 where: short stacking energy: -154.147 Base-Backbone interact. energy: 1.392 local terms energy: -190.539070 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -574.388251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.388251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009564 (E_RNA) where: Base-Base interactions energy: -392.242 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.273 local terms energy: -184.494317 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 2.621 (S_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: 31 Temperature: 1.300000 Total energy: -546.379756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.468663 (E_RNA) where: Base-Base interactions energy: -370.147 where: short stacking energy: -143.021 Base-Backbone interact. energy: -1.199 local terms energy: -178.122321 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -453.083431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.083431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.843364 (E_RNA) where: Base-Base interactions energy: -293.557 where: short stacking energy: -104.324 Base-Backbone interact. energy: 0.593 local terms energy: -163.878638 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -730.053127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.053127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.541960 (E_RNA) where: Base-Base interactions energy: -497.505 where: short stacking energy: -218.280 Base-Backbone interact. energy: 0.622 local terms energy: -234.658269 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -60.306 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -726.269041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.269041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.147453 (E_RNA) where: Base-Base interactions energy: -506.986 where: short stacking energy: -215.935 Base-Backbone interact. energy: -0.090 local terms energy: -221.071652 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -704.948150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.948150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.050883 (E_RNA) where: Base-Base interactions energy: -472.599 where: short stacking energy: -207.086 Base-Backbone interact. energy: 0.526 local terms energy: -237.978532 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -62.886 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -664.688047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.688047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.511730 (E_RNA) where: Base-Base interactions energy: -461.419 where: short stacking energy: -196.303 Base-Backbone interact. energy: 1.092 local terms energy: -208.184694 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -651.066242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.066242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.976406 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -172.733 Base-Backbone interact. energy: 1.979 local terms energy: -219.528600 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 2.910 (S_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: -618.569755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.569755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.954963 (E_RNA) where: Base-Base interactions energy: -439.561 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.851 local terms energy: -179.543137 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -628.548642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.548642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.354041 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -181.888 Base-Backbone interact. energy: -0.941 local terms energy: -192.632291 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -581.486135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.486135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.600462 (E_RNA) where: Base-Base interactions energy: -410.842 where: short stacking energy: -175.539 Base-Backbone interact. energy: -2.235 local terms energy: -171.522714 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -558.184908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.184908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.229283 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -146.119 Base-Backbone interact. energy: 3.294 local terms energy: -184.371571 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -493.587259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.587259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.491520 (E_RNA) where: Base-Base interactions energy: -331.671 where: short stacking energy: -133.067 Base-Backbone interact. energy: 0.337 local terms energy: -167.156733 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -737.585610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.585610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.646755 (E_RNA) where: Base-Base interactions energy: -520.639 where: short stacking energy: -222.759 Base-Backbone interact. energy: -1.150 local terms energy: -217.858207 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -721.979638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.979638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.763854 (E_RNA) where: Base-Base interactions energy: -489.414 where: short stacking energy: -208.404 Base-Backbone interact. energy: 0.015 local terms energy: -234.365227 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -681.089768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.089768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.981995 (E_RNA) where: Base-Base interactions energy: -462.449 where: short stacking energy: -195.679 Base-Backbone interact. energy: 3.803 local terms energy: -227.336650 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -662.088721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.088721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.504804 (E_RNA) where: Base-Base interactions energy: -459.433 where: short stacking energy: -201.208 Base-Backbone interact. energy: -1.483 local terms energy: -203.588031 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -641.015477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.015477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.080225 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -174.119 Base-Backbone interact. energy: -1.503 local terms energy: -207.676034 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -630.680957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.680957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.567181 (E_RNA) where: Base-Base interactions energy: -430.790 where: short stacking energy: -196.393 Base-Backbone interact. energy: 2.012 local terms energy: -204.789660 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -591.378380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.378380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.900587 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -176.149 Base-Backbone interact. energy: 1.720 local terms energy: -194.562656 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -541.659921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.659921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.200514 (E_RNA) where: Base-Base interactions energy: -375.372 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.984 local terms energy: -167.844158 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -561.242556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.242556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.608242 (E_RNA) where: Base-Base interactions energy: -383.888 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.978 local terms energy: -178.742105 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -498.873997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.873997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.086900 (E_RNA) where: Base-Base interactions energy: -337.081 where: short stacking energy: -153.043 Base-Backbone interact. energy: 0.290 local terms energy: -164.295604 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -743.029923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.029923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.300577 (E_RNA) where: Base-Base interactions energy: -506.197 where: short stacking energy: -215.036 Base-Backbone interact. energy: 1.930 local terms energy: -241.034437 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -60.730 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -720.116977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.116977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.848634 (E_RNA) where: Base-Base interactions energy: -494.758 where: short stacking energy: -219.322 Base-Backbone interact. energy: -0.370 local terms energy: -226.721338 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -687.465787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.465787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.536573 (E_RNA) where: Base-Base interactions energy: -458.017 where: short stacking energy: -197.161 Base-Backbone interact. energy: -0.491 local terms energy: -236.028473 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -666.714160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.714160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.661731 (E_RNA) where: Base-Base interactions energy: -454.356 where: short stacking energy: -191.253 Base-Backbone interact. energy: -0.026 local terms energy: -215.279263 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -649.391104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.391104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.716091 (E_RNA) where: Base-Base interactions energy: -445.609 where: short stacking energy: -176.912 Base-Backbone interact. energy: -0.331 local terms energy: -205.775876 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -649.502591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.502591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.270575 (E_RNA) where: Base-Base interactions energy: -447.678 where: short stacking energy: -171.385 Base-Backbone interact. energy: -1.232 local terms energy: -203.360291 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 2.768 (S_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: 34 Temperature: 1.200000 Total energy: -620.612975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.612975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.117048 (E_RNA) where: Base-Base interactions energy: -412.088 where: short stacking energy: -183.981 Base-Backbone interact. energy: -0.360 local terms energy: -210.669416 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -518.109122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.109122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.389386 (E_RNA) where: Base-Base interactions energy: -347.271 where: short stacking energy: -136.451 Base-Backbone interact. energy: -0.691 local terms energy: -172.427334 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -546.176144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.176144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.348037 (E_RNA) where: Base-Base interactions energy: -374.216 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.301 local terms energy: -173.831412 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 2.172 (S_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: 34 Temperature: 1.350000 Total energy: -528.327582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.327582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.632547 (E_RNA) where: Base-Base interactions energy: -370.052 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.717 local terms energy: -159.863432 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -757.616475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.616475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.787521 (E_RNA) where: Base-Base interactions energy: -523.129 where: short stacking energy: -225.671 Base-Backbone interact. energy: -1.184 local terms energy: -235.474659 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -64.062 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -734.484648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.484648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.168636 (E_RNA) where: Base-Base interactions energy: -510.296 where: short stacking energy: -204.457 Base-Backbone interact. energy: 0.520 local terms energy: -227.392531 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -64.595 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -710.188195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.188195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.105562 (E_RNA) where: Base-Base interactions energy: -480.645 where: short stacking energy: -198.896 Base-Backbone interact. energy: 0.726 local terms energy: -236.187207 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -671.538835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.538835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.539945 (E_RNA) where: Base-Base interactions energy: -457.641 where: short stacking energy: -179.697 Base-Backbone interact. energy: -0.314 local terms energy: -216.585280 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -644.113612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.113612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.884508 (E_RNA) where: Base-Base interactions energy: -446.941 where: short stacking energy: -176.247 Base-Backbone interact. energy: -1.404 local terms energy: -198.539388 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -618.550992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.550992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.273667 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.843 local terms energy: -195.737273 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -607.857216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.857216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.424924 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -164.026 Base-Backbone interact. energy: -1.343 local terms energy: -209.844309 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -572.497178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.497178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945642 (E_RNA) where: Base-Base interactions energy: -386.932 where: short stacking energy: -159.846 Base-Backbone interact. energy: -1.523 local terms energy: -185.490386 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -536.597395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.597395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.171912 (E_RNA) where: Base-Base interactions energy: -376.721 where: short stacking energy: -159.984 Base-Backbone interact. energy: 1.751 local terms energy: -165.202009 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -499.524431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.524431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.012279 (E_RNA) where: Base-Base interactions energy: -326.577 where: short stacking energy: -126.253 Base-Backbone interact. energy: -0.761 local terms energy: -175.674930 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -757.565878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.565878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.512511 (E_RNA) where: Base-Base interactions energy: -511.644 where: short stacking energy: -218.783 Base-Backbone interact. energy: -1.191 local terms energy: -245.677221 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -69.751 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -735.669220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.669220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.547755 (E_RNA) where: Base-Base interactions energy: -517.274 where: short stacking energy: -204.188 Base-Backbone interact. energy: -0.268 local terms energy: -221.006389 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -65.613 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -680.337534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.337534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.044214 (E_RNA) where: Base-Base interactions energy: -461.533 where: short stacking energy: -193.941 Base-Backbone interact. energy: -0.949 local terms energy: -225.562304 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -666.798005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.798005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.746006 (E_RNA) where: Base-Base interactions energy: -455.999 where: short stacking energy: -194.566 Base-Backbone interact. energy: 0.878 local terms energy: -213.624890 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -647.587124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.587124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.844590 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -165.177 Base-Backbone interact. energy: 1.108 local terms energy: -215.723343 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -622.515401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.515401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.433827 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -185.890 Base-Backbone interact. energy: -0.673 local terms energy: -200.191575 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -603.631066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.953249 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -177.945 Base-Backbone interact. energy: -2.646 local terms energy: -193.284146 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -551.270256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.270256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.974790 (E_RNA) where: Base-Base interactions energy: -388.851 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.951 local terms energy: -167.172759 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -496.025677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.025677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.945773 (E_RNA) where: Base-Base interactions energy: -337.529 where: short stacking energy: -137.622 Base-Backbone interact. energy: 8.630 local terms energy: -172.047583 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -494.071461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.071461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.373513 (E_RNA) where: Base-Base interactions energy: -342.793 where: short stacking energy: -133.287 Base-Backbone interact. energy: 0.166 local terms energy: -154.747119 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -751.163106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.163106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.877739 (E_RNA) where: Base-Base interactions energy: -509.009 where: short stacking energy: -214.718 Base-Backbone interact. energy: -0.762 local terms energy: -244.107240 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -724.358446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.358446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.045223 (E_RNA) where: Base-Base interactions energy: -495.164 where: short stacking energy: -188.666 Base-Backbone interact. energy: 0.795 local terms energy: -232.676154 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -661.266735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.266735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.041284 (E_RNA) where: Base-Base interactions energy: -446.969 where: short stacking energy: -178.176 Base-Backbone interact. energy: -2.252 local terms energy: -214.820457 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -694.044896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.044896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.323258 (E_RNA) where: Base-Base interactions energy: -468.006 where: short stacking energy: -196.889 Base-Backbone interact. energy: 0.635 local terms energy: -229.952042 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -60.359 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -634.971049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.971049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.998757 (E_RNA) where: Base-Base interactions energy: -451.144 where: short stacking energy: -181.923 Base-Backbone interact. energy: 1.802 local terms energy: -187.656703 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -642.993792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.993792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.489808 (E_RNA) where: Base-Base interactions energy: -437.524 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.650 local terms energy: -206.315831 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -604.855997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.855997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933969 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -174.848 Base-Backbone interact. energy: -0.201 local terms energy: -189.710151 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -535.687956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.687956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.668000 (E_RNA) where: Base-Base interactions energy: -386.326 where: short stacking energy: -162.077 Base-Backbone interact. energy: 0.314 local terms energy: -151.656041 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -530.165421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.165421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.038799 (E_RNA) where: Base-Base interactions energy: -352.777 where: short stacking energy: -148.221 Base-Backbone interact. energy: -1.379 local terms energy: -179.883075 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -508.135457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.135457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.796319 (E_RNA) where: Base-Base interactions energy: -347.420 where: short stacking energy: -132.472 Base-Backbone interact. energy: 0.861 local terms energy: -167.237340 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -749.894245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.894245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.871437 (E_RNA) where: Base-Base interactions energy: -513.718 where: short stacking energy: -217.767 Base-Backbone interact. energy: -0.964 local terms energy: -237.190028 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -722.569085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.569085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.829810 (E_RNA) where: Base-Base interactions energy: -483.141 where: short stacking energy: -212.907 Base-Backbone interact. energy: -0.690 local terms energy: -240.999019 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -62.582 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -694.407075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.407075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.109033 (E_RNA) where: Base-Base interactions energy: -462.162 where: short stacking energy: -208.404 Base-Backbone interact. energy: -0.820 local terms energy: -234.126508 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -670.592053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.592053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.861804 (E_RNA) where: Base-Base interactions energy: -451.435 where: short stacking energy: -186.277 Base-Backbone interact. energy: -1.615 local terms energy: -219.811493 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -652.617229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.617229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.619357 (E_RNA) where: Base-Base interactions energy: -448.920 where: short stacking energy: -189.685 Base-Backbone interact. energy: -0.601 local terms energy: -206.098242 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -617.062970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.062970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.574126 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -170.628 Base-Backbone interact. energy: -1.790 local terms energy: -182.994971 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 2.511 (S_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: 38 Temperature: 1.200000 Total energy: -605.887255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.887255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.863548 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -170.122 Base-Backbone interact. energy: -1.477 local terms energy: -199.550572 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -560.386569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.386569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.187695 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.449 local terms energy: -176.062290 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -529.801564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.801564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.067809 (E_RNA) where: Base-Base interactions energy: -365.558 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.501 local terms energy: -167.009027 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -499.978733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.978733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.405154 (E_RNA) where: Base-Base interactions energy: -345.915 where: short stacking energy: -139.182 Base-Backbone interact. energy: 1.754 local terms energy: -159.243443 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -749.405894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.405894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.377203 (E_RNA) where: Base-Base interactions energy: -512.641 where: short stacking energy: -220.441 Base-Backbone interact. energy: -1.816 local terms energy: -236.920174 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -65.879 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -730.241767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.241767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.558663 (E_RNA) where: Base-Base interactions energy: -501.956 where: short stacking energy: -199.643 Base-Backbone interact. energy: 0.853 local terms energy: -231.455388 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -59.794 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -683.600580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.600580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.261574 (E_RNA) where: Base-Base interactions energy: -466.290 where: short stacking energy: -203.996 Base-Backbone interact. energy: 0.376 local terms energy: -220.347111 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -640.537486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.537486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.680753 (E_RNA) where: Base-Base interactions energy: -424.588 where: short stacking energy: -188.431 Base-Backbone interact. energy: -0.396 local terms energy: -217.696774 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -636.505063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.505063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.418228 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -173.978 Base-Backbone interact. energy: 1.448 local terms energy: -225.834513 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -621.490216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.490216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.665050 (E_RNA) where: Base-Base interactions energy: -414.666 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.401 local terms energy: -208.597880 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -589.190999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.190999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009103 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.780 local terms energy: -182.609904 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -522.221950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.221950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.798225 (E_RNA) where: Base-Base interactions energy: -345.900 where: short stacking energy: -140.824 Base-Backbone interact. energy: 0.717 local terms energy: -178.616013 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -519.433668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.433668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.121155 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -143.673 Base-Backbone interact. energy: 3.026 local terms energy: -162.107665 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -512.488051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.488051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.506223 (E_RNA) where: Base-Base interactions energy: -355.929 where: short stacking energy: -135.643 Base-Backbone interact. energy: 1.755 local terms energy: -160.332794 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -745.672294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.672294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.127320 (E_RNA) where: Base-Base interactions energy: -494.258 where: short stacking energy: -214.064 Base-Backbone interact. energy: -1.745 local terms energy: -251.125020 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -71.705 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -739.994169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.994169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.597380 (E_RNA) where: Base-Base interactions energy: -500.687 where: short stacking energy: -208.927 Base-Backbone interact. energy: -0.912 local terms energy: -240.999257 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -60.936 Dist. restrs. and SS energy: 2.603 (S_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: 40 Temperature: 1.000000 Total energy: -680.803140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.803140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.298053 (E_RNA) where: Base-Base interactions energy: -459.018 where: short stacking energy: -189.862 Base-Backbone interact. energy: 1.110 local terms energy: -224.390698 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -58.866 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -689.861117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.861117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.083634 (E_RNA) where: Base-Base interactions energy: -487.058 where: short stacking energy: -212.763 Base-Backbone interact. energy: 1.690 local terms energy: -207.715202 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -652.358357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.358357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.800094 (E_RNA) where: Base-Base interactions energy: -453.394 where: short stacking energy: -181.894 Base-Backbone interact. energy: -0.559 local terms energy: -199.847867 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -624.749341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.749341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.267189 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -179.885 Base-Backbone interact. energy: -0.657 local terms energy: -205.793294 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -635.176217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.176217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.150438 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -184.104 Base-Backbone interact. energy: -0.766 local terms energy: -209.634835 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -533.970258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.970258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.474821 (E_RNA) where: Base-Base interactions energy: -356.760 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.084 local terms energy: -181.631133 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -519.613388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.613388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.378976 (E_RNA) where: Base-Base interactions energy: -360.407 where: short stacking energy: -135.154 Base-Backbone interact. energy: 0.524 local terms energy: -161.495415 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -508.899243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.899243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.250492 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -140.223 Base-Backbone interact. energy: -1.012 local terms energy: -154.122634 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -740.404385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.404385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.028644 (E_RNA) where: Base-Base interactions energy: -488.902 where: short stacking energy: -212.520 Base-Backbone interact. energy: -0.883 local terms energy: -252.243695 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -733.921422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.921422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.709950 (E_RNA) where: Base-Base interactions energy: -508.448 where: short stacking energy: -212.560 Base-Backbone interact. energy: -0.240 local terms energy: -227.021952 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -696.986464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.986464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.368988 (E_RNA) where: Base-Base interactions energy: -469.281 where: short stacking energy: -196.464 Base-Backbone interact. energy: -0.295 local terms energy: -229.792802 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -696.031999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.031999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.501638 (E_RNA) where: Base-Base interactions energy: -488.569 where: short stacking energy: -210.237 Base-Backbone interact. energy: -0.255 local terms energy: -209.677903 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -657.612543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.612543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.200999 (E_RNA) where: Base-Base interactions energy: -456.982 where: short stacking energy: -184.402 Base-Backbone interact. energy: -1.081 local terms energy: -202.138249 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -628.572257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.572257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.957282 (E_RNA) where: Base-Base interactions energy: -427.173 where: short stacking energy: -195.332 Base-Backbone interact. energy: 0.963 local terms energy: -204.747727 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -619.864079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.864079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.621442 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.761 local terms energy: -214.002471 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -550.978620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.978620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.567209 (E_RNA) where: Base-Base interactions energy: -369.755 where: short stacking energy: -152.689 Base-Backbone interact. energy: 0.201 local terms energy: -184.012834 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -486.997881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.997881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.609578 (E_RNA) where: Base-Base interactions energy: -325.289 where: short stacking energy: -118.239 Base-Backbone interact. energy: 1.635 local terms energy: -168.955438 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -528.686212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.686212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.947944 (E_RNA) where: Base-Base interactions energy: -355.085 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.254 local terms energy: -179.608263 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -741.849124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.849124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.987880 (E_RNA) where: Base-Base interactions energy: -508.882 where: short stacking energy: -216.868 Base-Backbone interact. energy: -0.732 local terms energy: -234.373731 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -708.970759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.970759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.066417 (E_RNA) where: Base-Base interactions energy: -484.937 where: short stacking energy: -213.623 Base-Backbone interact. energy: -0.672 local terms energy: -226.457285 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -694.371601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.371601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.342697 (E_RNA) where: Base-Base interactions energy: -479.493 where: short stacking energy: -215.148 Base-Backbone interact. energy: 0.318 local terms energy: -217.168061 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -65.841 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -645.134189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.134189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.664705 (E_RNA) where: Base-Base interactions energy: -424.801 where: short stacking energy: -178.723 Base-Backbone interact. energy: -3.569 local terms energy: -218.295006 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -667.655839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.655839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.046256 (E_RNA) where: Base-Base interactions energy: -464.311 where: short stacking energy: -191.528 Base-Backbone interact. energy: 0.502 local terms energy: -205.237725 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -601.700484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.779867 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -177.008 Base-Backbone interact. energy: 0.657 local terms energy: -195.735452 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -598.204471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.204471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.399048 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -166.990 Base-Backbone interact. energy: -1.480 local terms energy: -187.983083 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -581.562867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963184 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -179.056 Base-Backbone interact. energy: -1.825 local terms energy: -173.856373 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -562.514282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.514282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.757132 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.899 local terms energy: -175.604819 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -510.489540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.489540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.079576 (E_RNA) where: Base-Base interactions energy: -344.657 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.997 local terms energy: -167.425218 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -741.139199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.139199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.069772 (E_RNA) where: Base-Base interactions energy: -508.070 where: short stacking energy: -209.650 Base-Backbone interact. energy: 0.375 local terms energy: -236.374740 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -61.943 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -699.511580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.511580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.679695 (E_RNA) where: Base-Base interactions energy: -478.847 where: short stacking energy: -201.940 Base-Backbone interact. energy: 0.126 local terms energy: -222.958398 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: 2.168 (S_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: 43 Temperature: 1.000000 Total energy: -688.284940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.284940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.977712 (E_RNA) where: Base-Base interactions energy: -464.940 where: short stacking energy: -190.788 Base-Backbone interact. energy: -0.494 local terms energy: -226.544223 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -59.329 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -673.847115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.847115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.280873 (E_RNA) where: Base-Base interactions energy: -472.843 where: short stacking energy: -202.347 Base-Backbone interact. energy: -1.598 local terms energy: -201.839653 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -54.594 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -636.896048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.896048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.455220 (E_RNA) where: Base-Base interactions energy: -456.697 where: short stacking energy: -194.010 Base-Backbone interact. energy: -1.138 local terms energy: -180.620331 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -619.599346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.599346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.632135 (E_RNA) where: Base-Base interactions energy: -428.828 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.775 local terms energy: -192.029454 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -570.383129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.383129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.930974 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -149.371 Base-Backbone interact. energy: 0.732 local terms energy: -188.146914 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -556.941806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.941806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482660 (E_RNA) where: Base-Base interactions energy: -378.196 where: short stacking energy: -143.983 Base-Backbone interact. energy: -0.378 local terms energy: -179.908079 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -530.224833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.224833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.736650 (E_RNA) where: Base-Base interactions energy: -355.726 where: short stacking energy: -145.160 Base-Backbone interact. energy: -0.790 local terms energy: -176.220974 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -510.243701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.243701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.888754 (E_RNA) where: Base-Base interactions energy: -343.796 where: short stacking energy: -138.667 Base-Backbone interact. energy: -1.949 local terms energy: -168.143612 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -720.974044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.974044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.769413 (E_RNA) where: Base-Base interactions energy: -480.506 where: short stacking energy: -211.008 Base-Backbone interact. energy: -0.636 local terms energy: -242.627466 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -727.914720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.914720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.567240 (E_RNA) where: Base-Base interactions energy: -499.827 where: short stacking energy: -214.411 Base-Backbone interact. energy: 1.825 local terms energy: -231.564820 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -707.997211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.997211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.420458 (E_RNA) where: Base-Base interactions energy: -485.017 where: short stacking energy: -217.858 Base-Backbone interact. energy: -1.610 local terms energy: -222.793667 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -693.526458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.526458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.147571 (E_RNA) where: Base-Base interactions energy: -478.315 where: short stacking energy: -190.592 Base-Backbone interact. energy: -1.620 local terms energy: -215.211641 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -53.661 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -649.316167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.316167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.304162 (E_RNA) where: Base-Base interactions energy: -440.745 where: short stacking energy: -185.173 Base-Backbone interact. energy: 1.408 local terms energy: -211.967693 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -622.070886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.070886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.087261 (E_RNA) where: Base-Base interactions energy: -420.233 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.157 local terms energy: -203.697535 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -581.578345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732177 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.611 local terms energy: -172.855333 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 2.154 (S_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: 44 Temperature: 1.250000 Total energy: -554.694787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.694787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.516522 (E_RNA) where: Base-Base interactions energy: -371.693 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.668 local terms energy: -184.155520 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -539.814610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.895314 (E_RNA) where: Base-Base interactions energy: -375.038 where: short stacking energy: -150.270 Base-Backbone interact. energy: -1.270 local terms energy: -165.587384 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -529.360524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.360524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.376580 (E_RNA) where: Base-Base interactions energy: -362.510 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.292 local terms energy: -168.574554 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -734.475076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.475076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.669183 (E_RNA) where: Base-Base interactions energy: -487.562 where: short stacking energy: -198.857 Base-Backbone interact. energy: -0.447 local terms energy: -249.660714 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -55.519 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -690.698040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.698040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.349546 (E_RNA) where: Base-Base interactions energy: -464.629 where: short stacking energy: -191.511 Base-Backbone interact. energy: -0.492 local terms energy: -228.228505 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -60.770 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -684.775354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.775354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.113288 (E_RNA) where: Base-Base interactions energy: -464.112 where: short stacking energy: -210.500 Base-Backbone interact. energy: -0.911 local terms energy: -222.090951 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -675.057933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.057933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.232531 (E_RNA) where: Base-Base interactions energy: -475.575 where: short stacking energy: -180.812 Base-Backbone interact. energy: -1.404 local terms energy: -200.253044 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -634.569351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.569351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.122164 (E_RNA) where: Base-Base interactions energy: -444.465 where: short stacking energy: -181.334 Base-Backbone interact. energy: -0.961 local terms energy: -191.696257 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -609.556967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.556967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.817222 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -194.423 Base-Backbone interact. energy: -0.311 local terms energy: -187.954769 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -557.278013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.136135 (E_RNA) where: Base-Base interactions energy: -372.613 where: short stacking energy: -146.907 Base-Backbone interact. energy: 0.207 local terms energy: -187.730338 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -571.800674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.800674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284130 (E_RNA) where: Base-Base interactions energy: -381.149 where: short stacking energy: -167.277 Base-Backbone interact. energy: -1.849 local terms energy: -191.286051 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 2.483 (S_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: 45 Temperature: 1.300000 Total energy: -494.009368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.009368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.851882 (E_RNA) where: Base-Base interactions energy: -318.289 where: short stacking energy: -131.857 Base-Backbone interact. energy: -1.403 local terms energy: -178.159724 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -520.790746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.790746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.810267 (E_RNA) where: Base-Base interactions energy: -375.532 where: short stacking energy: -137.242 Base-Backbone interact. energy: -1.846 local terms energy: -147.432665 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -729.347584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.347584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.736468 (E_RNA) where: Base-Base interactions energy: -499.006 where: short stacking energy: -214.140 Base-Backbone interact. energy: 0.967 local terms energy: -233.697134 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -713.004354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.004354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.116840 (E_RNA) where: Base-Base interactions energy: -483.194 where: short stacking energy: -206.526 Base-Backbone interact. energy: 0.253 local terms energy: -232.176142 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -56.127 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -698.422637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.422637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.848294 (E_RNA) where: Base-Base interactions energy: -479.403 where: short stacking energy: -207.659 Base-Backbone interact. energy: -0.350 local terms energy: -220.094760 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -676.074503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.074503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.102105 (E_RNA) where: Base-Base interactions energy: -457.009 where: short stacking energy: -192.149 Base-Backbone interact. energy: 0.917 local terms energy: -223.009614 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -632.919799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.919799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.314143 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -189.839 Base-Backbone interact. energy: 0.029 local terms energy: -201.961301 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -647.738045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.738045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.443144 (E_RNA) where: Base-Base interactions energy: -454.452 where: short stacking energy: -178.937 Base-Backbone interact. energy: 7.132 local terms energy: -204.123760 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -594.528835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.528835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.907787 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.297 local terms energy: -196.139869 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -577.603674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981462 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -152.285 Base-Backbone interact. energy: -1.326 local terms energy: -207.141724 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -519.256013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.256013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.079714 (E_RNA) where: Base-Base interactions energy: -371.953 where: short stacking energy: -142.638 Base-Backbone interact. energy: -1.259 local terms energy: -149.867641 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -493.854905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.854905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.263117 (E_RNA) where: Base-Base interactions energy: -329.466 where: short stacking energy: -121.401 Base-Backbone interact. energy: 0.919 local terms energy: -168.715671 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -752.911465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.911465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.595454 (E_RNA) where: Base-Base interactions energy: -529.751 where: short stacking energy: -210.309 Base-Backbone interact. energy: 0.592 local terms energy: -225.436728 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -723.791572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.791572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.573945 (E_RNA) where: Base-Base interactions energy: -491.945 where: short stacking energy: -205.335 Base-Backbone interact. energy: -1.619 local terms energy: -233.009393 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -697.365333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.365333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.680873 (E_RNA) where: Base-Base interactions energy: -462.823 where: short stacking energy: -205.269 Base-Backbone interact. energy: -0.613 local terms energy: -236.244114 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -652.135520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.135520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.672954 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -177.586 Base-Backbone interact. energy: -0.697 local terms energy: -227.671163 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -618.335939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.335939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.821881 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.790 local terms energy: -195.525070 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -624.535455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.535455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.784332 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -177.161 Base-Backbone interact. energy: -1.212 local terms energy: -188.556438 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -596.063356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.063356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.350276 (E_RNA) where: Base-Base interactions energy: -400.243 where: short stacking energy: -155.650 Base-Backbone interact. energy: 0.041 local terms energy: -199.147903 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -579.339042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.339042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419629 (E_RNA) where: Base-Base interactions energy: -386.407 where: short stacking energy: -159.344 Base-Backbone interact. energy: 0.815 local terms energy: -196.828210 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -507.124813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.124813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.385767 (E_RNA) where: Base-Base interactions energy: -343.709 where: short stacking energy: -136.078 Base-Backbone interact. energy: -1.174 local terms energy: -166.503341 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -485.348098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.348098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.680724 (E_RNA) where: Base-Base interactions energy: -312.367 where: short stacking energy: -128.740 Base-Backbone interact. energy: -1.410 local terms energy: -173.903438 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -753.326964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.326964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.581236 (E_RNA) where: Base-Base interactions energy: -520.108 where: short stacking energy: -207.176 Base-Backbone interact. energy: -1.372 local terms energy: -235.100899 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -55.244 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -724.601706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.601706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.933976 (E_RNA) where: Base-Base interactions energy: -484.212 where: short stacking energy: -211.014 Base-Backbone interact. energy: -0.677 local terms energy: -242.045342 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -703.716427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.716427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.545667 (E_RNA) where: Base-Base interactions energy: -478.114 where: short stacking energy: -227.209 Base-Backbone interact. energy: 3.733 local terms energy: -231.164453 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -664.408887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.408887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.306943 (E_RNA) where: Base-Base interactions energy: -444.218 where: short stacking energy: -185.639 Base-Backbone interact. energy: 1.717 local terms energy: -223.805827 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -630.132811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.132811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.997148 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -178.315 Base-Backbone interact. energy: -1.668 local terms energy: -219.527921 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -643.539983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.539983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.411419 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -185.697 Base-Backbone interact. energy: -0.343 local terms energy: -220.061195 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -581.478026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.478026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.164462 (E_RNA) where: Base-Base interactions energy: -377.849 where: short stacking energy: -164.313 Base-Backbone interact. energy: 0.387 local terms energy: -206.702611 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -556.292044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.292044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.106283 (E_RNA) where: Base-Base interactions energy: -367.813 where: short stacking energy: -159.716 Base-Backbone interact. energy: -2.109 local terms energy: -188.184522 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -495.427283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.427283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.299326 (E_RNA) where: Base-Base interactions energy: -326.593 where: short stacking energy: -141.077 Base-Backbone interact. energy: 0.347 local terms energy: -178.052752 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -494.168789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.168789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222140 (E_RNA) where: Base-Base interactions energy: -334.789 where: short stacking energy: -135.149 Base-Backbone interact. energy: -1.310 local terms energy: -162.123663 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -731.866667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.866667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.251131 (E_RNA) where: Base-Base interactions energy: -501.884 where: short stacking energy: -210.956 Base-Backbone interact. energy: 1.359 local terms energy: -233.726031 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -67.639 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -721.409903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.409903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.635884 (E_RNA) where: Base-Base interactions energy: -481.789 where: short stacking energy: -212.466 Base-Backbone interact. energy: -0.588 local terms energy: -240.258843 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -709.007267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.007267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.873450 (E_RNA) where: Base-Base interactions energy: -484.427 where: short stacking energy: -194.205 Base-Backbone interact. energy: -0.824 local terms energy: -226.622094 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -641.746672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.746672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.414656 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -174.219 Base-Backbone interact. energy: 1.491 local terms energy: -225.674940 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 2.668 (S_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: 49 Temperature: 1.100000 Total energy: -649.199425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.199425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.362586 (E_RNA) where: Base-Base interactions energy: -454.591 where: short stacking energy: -183.581 Base-Backbone interact. energy: -1.715 local terms energy: -195.057039 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -628.750285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.750285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.951363 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -182.150 Base-Backbone interact. energy: 0.771 local terms energy: -199.029897 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -622.969447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.969447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.350496 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -186.812 Base-Backbone interact. energy: 0.798 local terms energy: -190.260345 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -511.146563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.146563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.546773 (E_RNA) where: Base-Base interactions energy: -347.316 where: short stacking energy: -153.001 Base-Backbone interact. energy: 3.540 local terms energy: -174.770636 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 7.400 (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: 49 Temperature: 1.300000 Total energy: -534.604165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.604165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.344935 (E_RNA) where: Base-Base interactions energy: -360.990 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.501 local terms energy: -177.854867 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -500.340380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.340380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.395731 (E_RNA) where: Base-Base interactions energy: -323.674 where: short stacking energy: -124.052 Base-Backbone interact. energy: -1.923 local terms energy: -176.798986 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -744.642421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.642421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.656293 (E_RNA) where: Base-Base interactions energy: -512.262 where: short stacking energy: -207.092 Base-Backbone interact. energy: -0.960 local terms energy: -233.434283 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -736.256278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.256278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.206510 (E_RNA) where: Base-Base interactions energy: -508.893 where: short stacking energy: -207.450 Base-Backbone interact. energy: -1.448 local terms energy: -227.866063 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -715.644621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.644621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.414628 (E_RNA) where: Base-Base interactions energy: -496.705 where: short stacking energy: -204.468 Base-Backbone interact. energy: -0.995 local terms energy: -219.714751 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -647.368460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.368460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.297828 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -180.756 Base-Backbone interact. energy: -0.237 local terms energy: -222.000789 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -633.946803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.946803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.714583 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -193.772 Base-Backbone interact. energy: -0.546 local terms energy: -218.016313 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -57.751 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -617.938905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.938905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.333604 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -178.960 Base-Backbone interact. energy: -0.788 local terms energy: -198.499735 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -601.120010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.120010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.472536 (E_RNA) where: Base-Base interactions energy: -421.710 where: short stacking energy: -159.985 Base-Backbone interact. energy: 0.392 local terms energy: -181.154327 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -545.440624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.440624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.030374 (E_RNA) where: Base-Base interactions energy: -371.687 where: short stacking energy: -143.099 Base-Backbone interact. energy: 0.379 local terms energy: -175.722722 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -511.560249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.560249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.319143 (E_RNA) where: Base-Base interactions energy: -335.224 where: short stacking energy: -139.480 Base-Backbone interact. energy: -0.452 local terms energy: -177.643501 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -491.725394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.725394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.006840 (E_RNA) where: Base-Base interactions energy: -350.960 where: short stacking energy: -142.666 Base-Backbone interact. energy: 1.347 local terms energy: -144.394241 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -756.760055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.760055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.374480 (E_RNA) where: Base-Base interactions energy: -519.556 where: short stacking energy: -217.216 Base-Backbone interact. energy: -1.116 local terms energy: -238.702845 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -61.717 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -719.941683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.941683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.290881 (E_RNA) where: Base-Base interactions energy: -494.479 where: short stacking energy: -209.852 Base-Backbone interact. energy: -0.799 local terms energy: -227.012840 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -723.209787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.209787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.160233 (E_RNA) where: Base-Base interactions energy: -482.455 where: short stacking energy: -200.630 Base-Backbone interact. energy: -1.517 local terms energy: -241.188210 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -663.439382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.439382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.318376 (E_RNA) where: Base-Base interactions energy: -435.947 where: short stacking energy: -186.556 Base-Backbone interact. energy: 0.277 local terms energy: -229.648031 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -638.672380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.672380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.456503 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.275 local terms energy: -211.499917 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -640.671913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.671913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.942458 (E_RNA) where: Base-Base interactions energy: -452.112 where: short stacking energy: -193.114 Base-Backbone interact. energy: 0.100 local terms energy: -189.930130 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -594.446171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.651555 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.422 local terms energy: -209.135218 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -565.875839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.875839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839868 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.928 local terms energy: -188.102746 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -500.542960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.542960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.307971 (E_RNA) where: Base-Base interactions energy: -344.594 where: short stacking energy: -125.311 Base-Backbone interact. energy: 1.965 local terms energy: -163.678901 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -469.226083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.226083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.874897 (E_RNA) where: Base-Base interactions energy: -312.217 where: short stacking energy: -124.951 Base-Backbone interact. energy: -0.987 local terms energy: -163.670690 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -752.264914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.264914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.875722 (E_RNA) where: Base-Base interactions energy: -511.789 where: short stacking energy: -194.346 Base-Backbone interact. energy: -0.901 local terms energy: -242.185933 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -713.556744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.556744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.695565 (E_RNA) where: Base-Base interactions energy: -499.661 where: short stacking energy: -192.156 Base-Backbone interact. energy: 0.116 local terms energy: -215.150188 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -54.653 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -704.947860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.947860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.148231 (E_RNA) where: Base-Base interactions energy: -470.379 where: short stacking energy: -184.985 Base-Backbone interact. energy: -2.442 local terms energy: -235.327095 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -647.831900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.831900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.526996 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -196.688 Base-Backbone interact. energy: 0.450 local terms energy: -220.678999 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -59.708 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -649.385365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.385365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.794127 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -200.443 Base-Backbone interact. energy: -0.145 local terms energy: -215.849260 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -58.958 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -623.172859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.172859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.146669 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.632 local terms energy: -198.625623 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -584.774186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.774186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.510237 (E_RNA) where: Base-Base interactions energy: -404.473 where: short stacking energy: -153.685 Base-Backbone interact. energy: -1.106 local terms energy: -179.931036 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -599.475548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.642779 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -169.613 Base-Backbone interact. energy: 0.406 local terms energy: -185.796761 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -54.807 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -495.797713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.797713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.869591 (E_RNA) where: Base-Base interactions energy: -315.092 where: short stacking energy: -134.415 Base-Backbone interact. energy: -1.221 local terms energy: -182.556639 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -505.566157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.566157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.282994 (E_RNA) where: Base-Base interactions energy: -350.124 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.667 local terms energy: -161.492062 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -744.897647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.897647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.449726 (E_RNA) where: Base-Base interactions energy: -506.107 where: short stacking energy: -203.037 Base-Backbone interact. energy: -1.313 local terms energy: -239.029916 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -722.664887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.664887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.384585 (E_RNA) where: Base-Base interactions energy: -503.616 where: short stacking energy: -195.010 Base-Backbone interact. energy: -1.143 local terms energy: -219.625664 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -693.075644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.075644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.220318 (E_RNA) where: Base-Base interactions energy: -471.689 where: short stacking energy: -171.456 Base-Backbone interact. energy: -2.464 local terms energy: -221.067898 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -668.020183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.020183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.430832 (E_RNA) where: Base-Base interactions energy: -444.389 where: short stacking energy: -185.714 Base-Backbone interact. energy: -0.260 local terms energy: -224.782508 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -627.478552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.478552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.462795 (E_RNA) where: Base-Base interactions energy: -407.333 where: short stacking energy: -190.473 Base-Backbone interact. energy: -0.752 local terms energy: -225.377931 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 5.984 (S_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: 53 Temperature: 1.150000 Total energy: -636.305244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.305244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.864042 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -187.076 Base-Backbone interact. energy: -0.896 local terms energy: -195.845498 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -572.535098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.535098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.056678 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -149.823 Base-Backbone interact. energy: -1.377 local terms energy: -189.677887 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -589.877877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924588 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -149.222 Base-Backbone interact. energy: -1.356 local terms energy: -185.573612 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -501.052106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.052106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.232788 (E_RNA) where: Base-Base interactions energy: -365.947 where: short stacking energy: -146.719 Base-Backbone interact. energy: 1.171 local terms energy: -140.457424 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -530.883592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.883592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.549438 (E_RNA) where: Base-Base interactions energy: -368.165 where: short stacking energy: -159.045 Base-Backbone interact. energy: 0.229 local terms energy: -165.613688 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -759.041722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.041722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.947798 (E_RNA) where: Base-Base interactions energy: -525.751 where: short stacking energy: -220.154 Base-Backbone interact. energy: -0.432 local terms energy: -234.764071 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -60.045 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -731.296443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.296443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.842078 (E_RNA) where: Base-Base interactions energy: -493.239 where: short stacking energy: -223.329 Base-Backbone interact. energy: -2.464 local terms energy: -238.139208 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -68.292 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -716.974360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.974360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.117135 (E_RNA) where: Base-Base interactions energy: -485.764 where: short stacking energy: -190.749 Base-Backbone interact. energy: -1.282 local terms energy: -232.071398 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -634.821709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.821709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.381153 (E_RNA) where: Base-Base interactions energy: -445.116 where: short stacking energy: -183.279 Base-Backbone interact. energy: -0.255 local terms energy: -192.009986 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -665.495832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.495832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.414704 (E_RNA) where: Base-Base interactions energy: -447.285 where: short stacking energy: -198.403 Base-Backbone interact. energy: 0.327 local terms energy: -221.456399 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -609.051734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.051734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.634258 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -183.544 Base-Backbone interact. energy: -0.566 local terms energy: -194.034501 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -600.020583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.447845 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -171.943 Base-Backbone interact. energy: 2.291 local terms energy: -200.434865 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -577.602705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.348422 (E_RNA) where: Base-Base interactions energy: -388.819 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.658 local terms energy: -189.871316 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -541.844042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.844042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.297112 (E_RNA) where: Base-Base interactions energy: -352.821 where: short stacking energy: -138.075 Base-Backbone interact. energy: -0.654 local terms energy: -192.821942 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -490.456206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.456206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.070628 (E_RNA) where: Base-Base interactions energy: -355.785 where: short stacking energy: -128.864 Base-Backbone interact. energy: -0.013 local terms energy: -138.272136 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -746.831957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.831957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.858835 (E_RNA) where: Base-Base interactions energy: -506.966 where: short stacking energy: -221.669 Base-Backbone interact. energy: -0.706 local terms energy: -241.186293 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -731.279936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.279936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.647930 (E_RNA) where: Base-Base interactions energy: -504.947 where: short stacking energy: -205.568 Base-Backbone interact. energy: 1.557 local terms energy: -230.257989 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -715.139145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.139145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.001271 (E_RNA) where: Base-Base interactions energy: -499.987 where: short stacking energy: -203.894 Base-Backbone interact. energy: -1.554 local terms energy: -215.460561 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -649.573131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.573131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.925603 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -191.663 Base-Backbone interact. energy: -1.364 local terms energy: -208.650093 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -637.642537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.642537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.215135 (E_RNA) where: Base-Base interactions energy: -419.123 where: short stacking energy: -185.609 Base-Backbone interact. energy: -0.259 local terms energy: -219.833458 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -626.346605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.346605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.136905 (E_RNA) where: Base-Base interactions energy: -412.429 where: short stacking energy: -179.224 Base-Backbone interact. energy: -1.502 local terms energy: -215.205866 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -588.398189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.398189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031869 (E_RNA) where: Base-Base interactions energy: -389.067 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.554 local terms energy: -200.409986 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -542.541169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.541169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.003648 (E_RNA) where: Base-Base interactions energy: -372.355 where: short stacking energy: -141.872 Base-Backbone interact. energy: 3.965 local terms energy: -176.614103 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -553.731317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.731317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.110849 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -153.094 Base-Backbone interact. energy: 0.542 local terms energy: -174.806890 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -497.479232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.479232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.237954 (E_RNA) where: Base-Base interactions energy: -336.237 where: short stacking energy: -138.140 Base-Backbone interact. energy: -0.764 local terms energy: -167.236240 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -752.661989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.661989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.046247 (E_RNA) where: Base-Base interactions energy: -525.876 where: short stacking energy: -222.899 Base-Backbone interact. energy: 1.139 local terms energy: -229.308602 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -59.866 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -732.528717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.528717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.460364 (E_RNA) where: Base-Base interactions energy: -490.821 where: short stacking energy: -203.644 Base-Backbone interact. energy: 1.473 local terms energy: -245.112965 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -60.976 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -714.754762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.754762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.353189 (E_RNA) where: Base-Base interactions energy: -479.403 where: short stacking energy: -198.004 Base-Backbone interact. energy: 0.763 local terms energy: -237.713332 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -699.424758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.424758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.434016 (E_RNA) where: Base-Base interactions energy: -477.633 where: short stacking energy: -212.493 Base-Backbone interact. energy: 0.404 local terms energy: -224.204420 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -634.974015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.974015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.303208 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -183.688 Base-Backbone interact. energy: -0.604 local terms energy: -215.443653 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -629.056591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.056591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.108200 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.312 local terms energy: -220.842381 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -590.274143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644864 (E_RNA) where: Base-Base interactions energy: -402.576 where: short stacking energy: -164.591 Base-Backbone interact. energy: 0.509 local terms energy: -190.578425 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -564.121663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.121663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.824444 (E_RNA) where: Base-Base interactions energy: -374.048 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.574 local terms energy: -192.203033 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -566.018685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.291909 (E_RNA) where: Base-Base interactions energy: -376.379 where: short stacking energy: -168.206 Base-Backbone interact. energy: 0.306 local terms energy: -192.218468 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -477.105969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.105969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.799854 (E_RNA) where: Base-Base interactions energy: -322.332 where: short stacking energy: -128.846 Base-Backbone interact. energy: -1.048 local terms energy: -155.419923 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -742.683885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.683885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.550323 (E_RNA) where: Base-Base interactions energy: -518.483 where: short stacking energy: -212.956 Base-Backbone interact. energy: 1.331 local terms energy: -228.398354 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -54.744 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -717.641630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.641630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.215781 (E_RNA) where: Base-Base interactions energy: -479.962 where: short stacking energy: -207.216 Base-Backbone interact. energy: -0.925 local terms energy: -239.328440 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -668.658553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.658553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.740077 (E_RNA) where: Base-Base interactions energy: -445.835 where: short stacking energy: -193.068 Base-Backbone interact. energy: 1.115 local terms energy: -226.020115 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -700.761223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.761223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.346416 (E_RNA) where: Base-Base interactions energy: -474.576 where: short stacking energy: -211.252 Base-Backbone interact. energy: -2.015 local terms energy: -226.755402 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -641.260509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.260509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.120007 (E_RNA) where: Base-Base interactions energy: -417.246 where: short stacking energy: -184.573 Base-Backbone interact. energy: -0.766 local terms energy: -225.108441 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -606.147840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.147840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.840467 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -183.019 Base-Backbone interact. energy: 1.546 local terms energy: -190.630289 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -598.364158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.364158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.256963 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.736 local terms energy: -195.257378 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -558.925032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.925032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.614579 (E_RNA) where: Base-Base interactions energy: -386.843 where: short stacking energy: -164.044 Base-Backbone interact. energy: 5.590 local terms energy: -179.361239 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -551.753289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.753289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.563948 (E_RNA) where: Base-Base interactions energy: -377.763 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.553 local terms energy: -175.247917 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -513.516629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.516629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.472874 (E_RNA) where: Base-Base interactions energy: -348.013 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.743 local terms energy: -167.717637 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -757.777345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.777345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.848567 (E_RNA) where: Base-Base interactions energy: -519.961 where: short stacking energy: -214.028 Base-Backbone interact. energy: -0.892 local terms energy: -239.996142 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -61.135 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -738.295350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.295350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.771363 (E_RNA) where: Base-Base interactions energy: -496.670 where: short stacking energy: -218.987 Base-Backbone interact. energy: -1.485 local terms energy: -244.616365 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -66.831 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -703.214233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.214233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.346707 (E_RNA) where: Base-Base interactions energy: -486.827 where: short stacking energy: -204.209 Base-Backbone interact. energy: 0.718 local terms energy: -219.237879 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -57.534 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -643.506276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.506276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.875961 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -191.243 Base-Backbone interact. energy: -0.378 local terms energy: -204.486142 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -655.208568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.208568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.529770 (E_RNA) where: Base-Base interactions energy: -454.895 where: short stacking energy: -204.761 Base-Backbone interact. energy: 1.597 local terms energy: -203.232559 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -603.735347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.735347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.772392 (E_RNA) where: Base-Base interactions energy: -401.290 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.867 local terms energy: -203.615572 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -610.892447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.892447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.579462 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -184.677 Base-Backbone interact. energy: -0.265 local terms energy: -188.417435 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -563.765194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.765194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172522 (E_RNA) where: Base-Base interactions energy: -384.784 where: short stacking energy: -147.025 Base-Backbone interact. energy: 1.474 local terms energy: -181.862595 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -518.146283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.146283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.839647 (E_RNA) where: Base-Base interactions energy: -359.424 where: short stacking energy: -141.921 Base-Backbone interact. energy: -0.567 local terms energy: -162.848649 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -522.789139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.789139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.733714 (E_RNA) where: Base-Base interactions energy: -346.913 where: short stacking energy: -128.252 Base-Backbone interact. energy: -2.822 local terms energy: -178.998001 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -769.046546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.046546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.388501 (E_RNA) where: Base-Base interactions energy: -538.125 where: short stacking energy: -228.111 Base-Backbone interact. energy: -0.342 local terms energy: -233.921960 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -66.564 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -729.106445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.106445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.890790 (E_RNA) where: Base-Base interactions energy: -489.748 where: short stacking energy: -202.208 Base-Backbone interact. energy: -0.865 local terms energy: -240.277467 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -738.028735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.028735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.023857 (E_RNA) where: Base-Base interactions energy: -506.560 where: short stacking energy: -200.744 Base-Backbone interact. energy: -0.937 local terms energy: -234.526251 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -67.887 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -663.381739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.381739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.755096 (E_RNA) where: Base-Base interactions energy: -442.361 where: short stacking energy: -193.464 Base-Backbone interact. energy: -1.238 local terms energy: -221.155971 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -681.740765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.740765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.516201 (E_RNA) where: Base-Base interactions energy: -472.597 where: short stacking energy: -194.352 Base-Backbone interact. energy: 2.694 local terms energy: -213.612460 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -59.740 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -635.130965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.130965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.703448 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -174.514 Base-Backbone interact. energy: 0.029 local terms energy: -204.733286 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -617.323291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.323291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.484586 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -180.892 Base-Backbone interact. energy: -0.892 local terms energy: -189.496134 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -582.889189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115944 (E_RNA) where: Base-Base interactions energy: -404.238 where: short stacking energy: -162.910 Base-Backbone interact. energy: -1.021 local terms energy: -179.856448 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -551.231211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.231211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.546158 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.046 local terms energy: -182.447138 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -531.570048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.570048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723649 (E_RNA) where: Base-Base interactions energy: -348.616 where: short stacking energy: -150.683 Base-Backbone interact. energy: 2.491 local terms energy: -189.598082 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -747.768892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.768892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.626381 (E_RNA) where: Base-Base interactions energy: -510.535 where: short stacking energy: -211.978 Base-Backbone interact. energy: -1.552 local terms energy: -237.538688 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -738.541762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.541762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.812368 (E_RNA) where: Base-Base interactions energy: -502.127 where: short stacking energy: -212.103 Base-Backbone interact. energy: -1.664 local terms energy: -237.021835 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -737.857242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.857242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.770197 (E_RNA) where: Base-Base interactions energy: -496.958 where: short stacking energy: -205.724 Base-Backbone interact. energy: -0.928 local terms energy: -242.884287 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -66.139 Dist. restrs. and SS energy: 2.913 (S_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: 60 Temperature: 1.050000 Total energy: -641.313841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.313841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.936664 (E_RNA) where: Base-Base interactions energy: -435.412 where: short stacking energy: -196.145 Base-Backbone interact. energy: -0.595 local terms energy: -207.928921 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -674.439264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.439264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.153307 (E_RNA) where: Base-Base interactions energy: -448.078 where: short stacking energy: -194.395 Base-Backbone interact. energy: -0.358 local terms energy: -228.717029 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -55.319 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -607.846788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.846788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.752155 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -168.144 Base-Backbone interact. energy: -1.319 local terms energy: -184.668655 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -580.804527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.804527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844482 (E_RNA) where: Base-Base interactions energy: -384.129 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.266 local terms energy: -198.449926 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -563.090657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.090657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.786880 (E_RNA) where: Base-Base interactions energy: -374.220 where: short stacking energy: -165.403 Base-Backbone interact. energy: -1.528 local terms energy: -189.039212 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -548.172545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.172545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631906 (E_RNA) where: Base-Base interactions energy: -375.060 where: short stacking energy: -154.160 Base-Backbone interact. energy: -1.271 local terms energy: -173.301068 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -498.942920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.942920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.799129 (E_RNA) where: Base-Base interactions energy: -323.211 where: short stacking energy: -135.271 Base-Backbone interact. energy: 0.749 local terms energy: -180.336637 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -759.249607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.249607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.761739 (E_RNA) where: Base-Base interactions energy: -514.147 where: short stacking energy: -206.304 Base-Backbone interact. energy: -2.868 local terms energy: -244.746778 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -723.727852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.727852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.472129 (E_RNA) where: Base-Base interactions energy: -494.566 where: short stacking energy: -210.678 Base-Backbone interact. energy: -0.654 local terms energy: -230.252757 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -67.748 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -718.746155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.746155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.102529 (E_RNA) where: Base-Base interactions energy: -484.492 where: short stacking energy: -203.033 Base-Backbone interact. energy: -2.117 local terms energy: -233.492908 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -61.350 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -678.121683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.121683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.570874 (E_RNA) where: Base-Base interactions energy: -463.818 where: short stacking energy: -182.295 Base-Backbone interact. energy: -0.122 local terms energy: -215.629961 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -655.221568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.221568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.307879 (E_RNA) where: Base-Base interactions energy: -448.619 where: short stacking energy: -178.837 Base-Backbone interact. energy: -1.568 local terms energy: -207.120863 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 2.086 (S_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: 61 Temperature: 1.150000 Total energy: -600.115731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.903115 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -174.060 Base-Backbone interact. energy: -1.449 local terms energy: -190.782566 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -595.825726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.154046 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -181.093 Base-Backbone interact. energy: -0.459 local terms energy: -178.348721 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -556.908298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.908298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128841 (E_RNA) where: Base-Base interactions energy: -377.957 where: short stacking energy: -133.258 Base-Backbone interact. energy: -1.076 local terms energy: -179.095886 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -495.606816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.606816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.111417 (E_RNA) where: Base-Base interactions energy: -324.957 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.570 local terms energy: -173.584216 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -492.054133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.054133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.817517 (E_RNA) where: Base-Base interactions energy: -331.870 where: short stacking energy: -132.598 Base-Backbone interact. energy: 0.505 local terms energy: -167.453078 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -754.160197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.160197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.348867 (E_RNA) where: Base-Base interactions energy: -514.242 where: short stacking energy: -217.007 Base-Backbone interact. energy: -0.708 local terms energy: -241.399155 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -68.384 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -746.694603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.694603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.498009 (E_RNA) where: Base-Base interactions energy: -510.711 where: short stacking energy: -208.940 Base-Backbone interact. energy: -0.667 local terms energy: -238.119279 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -701.518496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.518496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.061363 (E_RNA) where: Base-Base interactions energy: -479.373 where: short stacking energy: -201.037 Base-Backbone interact. energy: -0.792 local terms energy: -222.896908 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -54.921 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -666.578787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.578787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.635916 (E_RNA) where: Base-Base interactions energy: -458.953 where: short stacking energy: -180.024 Base-Backbone interact. energy: 3.685 local terms energy: -213.368469 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -636.541861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.541861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.893465 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -192.163 Base-Backbone interact. energy: -1.094 local terms energy: -212.542927 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -625.117601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.117601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.198162 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -186.867 Base-Backbone interact. energy: -0.256 local terms energy: -196.876518 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -577.098264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.098264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471844 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -170.073 Base-Backbone interact. energy: 2.619 local terms energy: -176.166903 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -567.503037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.503037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494635 (E_RNA) where: Base-Base interactions energy: -376.726 where: short stacking energy: -158.072 Base-Backbone interact. energy: -1.781 local terms energy: -190.988223 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -488.289330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.289330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.435755 (E_RNA) where: Base-Base interactions energy: -333.749 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.924 local terms energy: -160.762865 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -505.147105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.147105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.838575 (E_RNA) where: Base-Base interactions energy: -349.147 where: short stacking energy: -122.695 Base-Backbone interact. energy: -0.993 local terms energy: -158.698241 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -763.682087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.682087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.438915 (E_RNA) where: Base-Base interactions energy: -513.624 where: short stacking energy: -218.505 Base-Backbone interact. energy: -0.973 local terms energy: -251.841506 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -64.669 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -710.252947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.252947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.153436 (E_RNA) where: Base-Base interactions energy: -476.654 where: short stacking energy: -209.949 Base-Backbone interact. energy: -0.212 local terms energy: -236.287213 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -715.269576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.269576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.392673 (E_RNA) where: Base-Base interactions energy: -494.629 where: short stacking energy: -215.398 Base-Backbone interact. energy: -0.783 local terms energy: -222.980203 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -680.544573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.544573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.982532 (E_RNA) where: Base-Base interactions energy: -451.115 where: short stacking energy: -183.659 Base-Backbone interact. energy: 1.135 local terms energy: -234.001749 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -62.765 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -637.580645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.580645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.308825 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -185.913 Base-Backbone interact. energy: -0.820 local terms energy: -210.244244 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -603.346042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.346042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.565943 (E_RNA) where: Base-Base interactions energy: -405.628 where: short stacking energy: -179.097 Base-Backbone interact. energy: 0.996 local terms energy: -198.933480 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -606.810446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.810446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.561005 (E_RNA) where: Base-Base interactions energy: -403.231 where: short stacking energy: -170.531 Base-Backbone interact. energy: -1.635 local terms energy: -203.694216 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -553.384276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.384276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211075 (E_RNA) where: Base-Base interactions energy: -370.052 where: short stacking energy: -166.353 Base-Backbone interact. energy: -1.006 local terms energy: -185.153510 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -553.623460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.623460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788761 (E_RNA) where: Base-Base interactions energy: -389.440 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.571 local terms energy: -166.777871 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -496.585751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.585751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.286406 (E_RNA) where: Base-Base interactions energy: -336.629 where: short stacking energy: -125.461 Base-Backbone interact. energy: -0.768 local terms energy: -163.889674 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -763.852711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.852711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.592109 (E_RNA) where: Base-Base interactions energy: -517.367 where: short stacking energy: -215.967 Base-Backbone interact. energy: -0.814 local terms energy: -247.410591 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -65.280 Dist. restrs. and SS energy: 1.739 (S_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: 64 Temperature: 0.950000 Total energy: -718.977003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.977003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.671497 (E_RNA) where: Base-Base interactions energy: -496.261 where: short stacking energy: -199.580 Base-Backbone interact. energy: 5.548 local terms energy: -231.958908 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -54.665 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -709.628369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.628369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.155697 (E_RNA) where: Base-Base interactions energy: -474.903 where: short stacking energy: -190.851 Base-Backbone interact. energy: -1.059 local terms energy: -238.194504 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -676.242869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.242869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.248559 (E_RNA) where: Base-Base interactions energy: -458.029 where: short stacking energy: -196.831 Base-Backbone interact. energy: -1.462 local terms energy: -218.757710 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -646.865394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.865394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.134934 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -181.843 Base-Backbone interact. energy: -0.289 local terms energy: -205.624501 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -608.046567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.046567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.856257 (E_RNA) where: Base-Base interactions energy: -425.721 where: short stacking energy: -175.046 Base-Backbone interact. energy: 2.231 local terms energy: -185.365725 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -577.413290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.413290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683250 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.450 local terms energy: -197.748864 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -580.819843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.819843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.712340 (E_RNA) where: Base-Base interactions energy: -411.232 where: short stacking energy: -157.521 Base-Backbone interact. energy: -1.586 local terms energy: -169.894483 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -531.363118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.363118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.883990 (E_RNA) where: Base-Base interactions energy: -359.465 where: short stacking energy: -137.643 Base-Backbone interact. energy: 1.188 local terms energy: -176.607160 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -528.938244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.938244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.140981 (E_RNA) where: Base-Base interactions energy: -375.172 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.396 local terms energy: -155.573024 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -750.383545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.383545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.325226 (E_RNA) where: Base-Base interactions energy: -508.831 where: short stacking energy: -223.814 Base-Backbone interact. energy: -0.386 local terms energy: -245.108604 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -68.125 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -733.490484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.490484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.524839 (E_RNA) where: Base-Base interactions energy: -496.713 where: short stacking energy: -218.345 Base-Backbone interact. energy: -1.303 local terms energy: -239.509657 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -709.904673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.904673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.396457 (E_RNA) where: Base-Base interactions energy: -480.202 where: short stacking energy: -207.242 Base-Backbone interact. energy: -0.675 local terms energy: -231.519235 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -657.480758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.480758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.020731 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -186.700 Base-Backbone interact. energy: -0.631 local terms energy: -215.316099 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -638.476329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.476329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.116007 (E_RNA) where: Base-Base interactions energy: -449.945 where: short stacking energy: -171.438 Base-Backbone interact. energy: -1.206 local terms energy: -188.965026 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -627.249765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.249765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.619153 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -173.815 Base-Backbone interact. energy: -1.517 local terms energy: -201.817777 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -596.928979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.928979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910247 (E_RNA) where: Base-Base interactions energy: -394.746 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.329 local terms energy: -203.835866 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -556.274807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.274807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.116459 (E_RNA) where: Base-Base interactions energy: -373.878 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.904 local terms energy: -183.334878 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -514.305497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.305497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.129999 (E_RNA) where: Base-Base interactions energy: -350.924 where: short stacking energy: -128.133 Base-Backbone interact. energy: 0.237 local terms energy: -168.443122 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 4.825 (S_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: 65 Temperature: 1.350000 Total energy: -524.117985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.117985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.514059 (E_RNA) where: Base-Base interactions energy: -345.200 where: short stacking energy: -135.148 Base-Backbone interact. energy: 0.870 local terms energy: -184.183787 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -740.762507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.762507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.933198 (E_RNA) where: Base-Base interactions energy: -494.052 where: short stacking energy: -218.516 Base-Backbone interact. energy: 0.880 local terms energy: -250.761270 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: 3.171 (S_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: 66 Temperature: 0.950000 Total energy: -730.818689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.818689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.028494 (E_RNA) where: Base-Base interactions energy: -501.020 where: short stacking energy: -210.097 Base-Backbone interact. energy: -0.558 local terms energy: -231.450447 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -688.495801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.495801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.382793 (E_RNA) where: Base-Base interactions energy: -459.586 where: short stacking energy: -187.584 Base-Backbone interact. energy: 0.087 local terms energy: -230.882887 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 1.887 (S_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: 66 Temperature: 1.050000 Total energy: -671.166055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.166055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.268409 (E_RNA) where: Base-Base interactions energy: -444.600 where: short stacking energy: -190.092 Base-Backbone interact. energy: -0.280 local terms energy: -228.387450 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -58.287 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -668.758577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.758577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.490584 (E_RNA) where: Base-Base interactions energy: -445.749 where: short stacking energy: -205.973 Base-Backbone interact. energy: -1.238 local terms energy: -224.503777 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -55.528 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -629.553685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.553685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.457915 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -182.396 Base-Backbone interact. energy: -1.358 local terms energy: -205.024813 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -602.025783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.025783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.201140 (E_RNA) where: Base-Base interactions energy: -408.581 where: short stacking energy: -164.672 Base-Backbone interact. energy: -1.173 local terms energy: -194.447239 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. 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: -589.555926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.857677 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.544 local terms energy: -201.908492 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -512.881426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.881426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.414671 (E_RNA) where: Base-Base interactions energy: -357.307 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.065 local terms energy: -166.042841 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -512.891625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.891625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.450568 (E_RNA) where: Base-Base interactions energy: -351.497 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.253 local terms energy: -164.701235 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -748.468060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.468060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.362254 (E_RNA) where: Base-Base interactions energy: -503.641 where: short stacking energy: -213.823 Base-Backbone interact. energy: -1.163 local terms energy: -246.557387 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -68.507 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -739.021884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.021884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.488036 (E_RNA) where: Base-Base interactions energy: -500.876 where: short stacking energy: -204.889 Base-Backbone interact. energy: -1.067 local terms energy: -241.545799 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -716.961585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.961585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.702260 (E_RNA) where: Base-Base interactions energy: -484.384 where: short stacking energy: -200.497 Base-Backbone interact. energy: 0.751 local terms energy: -235.069166 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -61.273 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -674.547669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.547669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.932756 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -190.205 Base-Backbone interact. energy: -0.598 local terms energy: -234.431457 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -61.974 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -660.765536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.765536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.056788 (E_RNA) where: Base-Base interactions energy: -454.577 where: short stacking energy: -188.695 Base-Backbone interact. energy: -1.013 local terms energy: -206.466430 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -596.107482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.107482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.537097 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -169.445 Base-Backbone interact. energy: -3.144 local terms energy: -187.518237 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -593.151919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.067628 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -160.558 Base-Backbone interact. energy: 1.225 local terms energy: -201.588844 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -599.665873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.665873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.366875 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.209 local terms energy: -200.476169 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -509.795333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.795333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.378653 (E_RNA) where: Base-Base interactions energy: -355.869 where: short stacking energy: -140.952 Base-Backbone interact. energy: 5.021 local terms energy: -164.531060 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -559.600402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.600402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097954 (E_RNA) where: Base-Base interactions energy: -371.855 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.187 local terms energy: -191.055335 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -758.017429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.017429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.677338 (E_RNA) where: Base-Base interactions energy: -514.876 where: short stacking energy: -202.376 Base-Backbone interact. energy: 1.458 local terms energy: -247.258983 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -61.921 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -742.856123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.856123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.319235 (E_RNA) where: Base-Base interactions energy: -500.077 where: short stacking energy: -234.649 Base-Backbone interact. energy: -0.237 local terms energy: -245.005648 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -68.526 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -702.052091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.052091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.777090 (E_RNA) where: Base-Base interactions energy: -484.625 where: short stacking energy: -202.944 Base-Backbone interact. energy: -0.168 local terms energy: -219.983601 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -661.389582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.389582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.189068 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -182.239 Base-Backbone interact. energy: -1.316 local terms energy: -225.638191 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -663.062869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.062869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.209169 (E_RNA) where: Base-Base interactions energy: -460.787 where: short stacking energy: -207.301 Base-Backbone interact. energy: -2.533 local terms energy: -202.888801 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -58.327 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -599.216254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.216254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933833 (E_RNA) where: Base-Base interactions energy: -418.661 where: short stacking energy: -193.357 Base-Backbone interact. energy: -0.544 local terms energy: -181.728829 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -606.660701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.660701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.518674 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -160.257 Base-Backbone interact. energy: -1.411 local terms energy: -196.971101 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -557.599899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.599899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.404890 (E_RNA) where: Base-Base interactions energy: -401.053 where: short stacking energy: -172.238 Base-Backbone interact. energy: 1.401 local terms energy: -159.753081 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -564.967217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.967217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143126 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.966 local terms energy: -160.501222 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -506.400244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.400244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.066963 (E_RNA) where: Base-Base interactions energy: -344.066 where: short stacking energy: -145.417 Base-Backbone interact. energy: 1.232 local terms energy: -172.233528 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -769.474203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.474203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.401051 (E_RNA) where: Base-Base interactions energy: -529.906 where: short stacking energy: -235.381 Base-Backbone interact. energy: 1.147 local terms energy: -243.642364 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -697.418545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.418545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.573507 (E_RNA) where: Base-Base interactions energy: -474.186 where: short stacking energy: -207.760 Base-Backbone interact. energy: -0.499 local terms energy: -224.888432 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -680.039057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.039057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.044831 (E_RNA) where: Base-Base interactions energy: -458.954 where: short stacking energy: -205.260 Base-Backbone interact. energy: 0.089 local terms energy: -223.179553 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -61.758 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -673.734446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.734446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.304948 (E_RNA) where: Base-Base interactions energy: -459.384 where: short stacking energy: -204.907 Base-Backbone interact. energy: -0.240 local terms energy: -215.681429 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -643.060820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.060820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.468402 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -180.925 Base-Backbone interact. energy: 0.845 local terms energy: -214.406908 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -623.373244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.373244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.189423 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -185.982 Base-Backbone interact. energy: 2.044 local terms energy: -197.920648 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -599.946997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.946997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603475 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -164.242 Base-Backbone interact. energy: 1.641 local terms energy: -204.953377 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -570.114747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.114747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.092294 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.615 local terms energy: -190.790091 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -572.995188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.995188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240263 (E_RNA) where: Base-Base interactions energy: -412.713 where: short stacking energy: -159.162 Base-Backbone interact. energy: -2.149 local terms energy: -160.378530 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -452.443628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.443628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.166052 (E_RNA) where: Base-Base interactions energy: -294.350 where: short stacking energy: -122.819 Base-Backbone interact. energy: 0.121 local terms energy: -164.936203 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -763.004439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.004439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.315999 (E_RNA) where: Base-Base interactions energy: -527.189 where: short stacking energy: -227.772 Base-Backbone interact. energy: 3.923 local terms energy: -242.050204 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -63.023 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -723.511256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.511256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.370774 (E_RNA) where: Base-Base interactions energy: -497.181 where: short stacking energy: -215.420 Base-Backbone interact. energy: -0.603 local terms energy: -227.587096 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -689.680564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.680564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.782254 (E_RNA) where: Base-Base interactions energy: -468.713 where: short stacking energy: -198.361 Base-Backbone interact. energy: -0.797 local terms energy: -222.272859 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -61.909 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -657.997361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.997361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.280882 (E_RNA) where: Base-Base interactions energy: -465.119 where: short stacking energy: -191.672 Base-Backbone interact. energy: 3.006 local terms energy: -198.167423 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -642.790322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.790322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.966393 (E_RNA) where: Base-Base interactions energy: -436.127 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.453 local terms energy: -208.386300 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -626.908420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.908420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.254418 (E_RNA) where: Base-Base interactions energy: -435.348 where: short stacking energy: -179.836 Base-Backbone interact. energy: -0.523 local terms energy: -193.383177 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -600.520830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.520830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.822535 (E_RNA) where: Base-Base interactions energy: -397.230 where: short stacking energy: -161.027 Base-Backbone interact. energy: -2.218 local terms energy: -202.374621 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -573.711334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.711334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.801111 (E_RNA) where: Base-Base interactions energy: -387.605 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.654 local terms energy: -187.541796 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -597.363355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.363355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.154915 (E_RNA) where: Base-Base interactions energy: -399.546 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.619 local terms energy: -198.990500 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -450.090920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.090920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.737593 (E_RNA) where: Base-Base interactions energy: -292.544 where: short stacking energy: -110.088 Base-Backbone interact. energy: -3.383 local terms energy: -163.811224 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -737.905530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.905530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.913465 (E_RNA) where: Base-Base interactions energy: -499.886 where: short stacking energy: -214.843 Base-Backbone interact. energy: 1.086 local terms energy: -241.112727 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -66.129 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -734.186922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.186922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.511270 (E_RNA) where: Base-Base interactions energy: -502.513 where: short stacking energy: -209.434 Base-Backbone interact. energy: 0.541 local terms energy: -234.538674 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -59.993 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -681.899406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.899406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.144245 (E_RNA) where: Base-Base interactions energy: -459.907 where: short stacking energy: -187.411 Base-Backbone interact. energy: -0.217 local terms energy: -224.019943 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -660.869349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.869349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.962866 (E_RNA) where: Base-Base interactions energy: -448.853 where: short stacking energy: -190.694 Base-Backbone interact. energy: -0.181 local terms energy: -213.928279 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -640.243408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.243408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.938503 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -180.064 Base-Backbone interact. energy: 0.157 local terms energy: -203.143786 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -596.278368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.278368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.350209 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.050 local terms energy: -184.456958 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -603.042330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557081 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -182.341 Base-Backbone interact. energy: 0.673 local terms energy: -188.154873 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -563.570723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.361350 (E_RNA) where: Base-Base interactions energy: -379.977 where: short stacking energy: -153.287 Base-Backbone interact. energy: 1.202 local terms energy: -186.585684 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -557.208091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.208091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.613869 (E_RNA) where: Base-Base interactions energy: -376.412 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.891 local terms energy: -183.310805 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -456.289833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.289833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.928369 (E_RNA) where: Base-Base interactions energy: -310.594 where: short stacking energy: -111.962 Base-Backbone interact. energy: 2.939 local terms energy: -151.273458 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -22.655 Dist. restrs. and SS energy: 2.639 (S_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: 72 Temperature: 0.900000 Total energy: -742.977993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.977993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.731298 (E_RNA) where: Base-Base interactions energy: -497.685 where: short stacking energy: -215.175 Base-Backbone interact. energy: 0.802 local terms energy: -247.848694 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -62.201 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -716.189738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.189738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.194101 (E_RNA) where: Base-Base interactions energy: -487.212 where: short stacking energy: -200.555 Base-Backbone interact. energy: -2.537 local terms energy: -229.445713 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -718.324495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.324495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.197811 (E_RNA) where: Base-Base interactions energy: -476.840 where: short stacking energy: -216.921 Base-Backbone interact. energy: -1.450 local terms energy: -242.907738 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -680.933596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.933596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.602345 (E_RNA) where: Base-Base interactions energy: -466.317 where: short stacking energy: -186.768 Base-Backbone interact. energy: -1.710 local terms energy: -214.575359 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -55.994 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -663.906581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.906581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.733347 (E_RNA) where: Base-Base interactions energy: -458.058 where: short stacking energy: -202.578 Base-Backbone interact. energy: 4.766 local terms energy: -213.440884 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -617.542750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.542750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.256943 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -167.800 Base-Backbone interact. energy: -2.429 local terms energy: -197.876154 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -585.546902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.546902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233973 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.989 local terms energy: -190.288827 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -572.632841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.632841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.376008 (E_RNA) where: Base-Base interactions energy: -388.205 where: short stacking energy: -150.006 Base-Backbone interact. energy: 1.180 local terms energy: -187.351214 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -547.467543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.467543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.688923 (E_RNA) where: Base-Base interactions energy: -383.890 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.809 local terms energy: -164.989365 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 2.221 (S_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: 72 Temperature: 1.350000 Total energy: -431.305479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.305479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.834705 (E_RNA) where: Base-Base interactions energy: -270.718 where: short stacking energy: -108.141 Base-Backbone interact. energy: 0.095 local terms energy: -175.212222 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 14.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -750.982520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.982520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.390553 (E_RNA) where: Base-Base interactions energy: -517.722 where: short stacking energy: -204.546 Base-Backbone interact. energy: 3.223 local terms energy: -237.890866 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -731.886429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.886429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.969200 (E_RNA) where: Base-Base interactions energy: -491.802 where: short stacking energy: -224.591 Base-Backbone interact. energy: -0.401 local terms energy: -241.766102 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -64.158 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -705.270912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.270912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.083106 (E_RNA) where: Base-Base interactions energy: -479.418 where: short stacking energy: -196.196 Base-Backbone interact. energy: -0.623 local terms energy: -228.042119 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -676.244221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.244221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.082508 (E_RNA) where: Base-Base interactions energy: -462.239 where: short stacking energy: -190.253 Base-Backbone interact. energy: -0.411 local terms energy: -215.432979 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -662.137828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.137828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.343408 (E_RNA) where: Base-Base interactions energy: -444.969 where: short stacking energy: -187.841 Base-Backbone interact. energy: -0.664 local terms energy: -218.710075 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -618.444010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.444010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.006218 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -179.919 Base-Backbone interact. energy: 3.057 local terms energy: -206.313161 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -55.533 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -608.311401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.311401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.620703 (E_RNA) where: Base-Base interactions energy: -415.427 where: short stacking energy: -184.437 Base-Backbone interact. energy: 0.311 local terms energy: -195.504615 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -588.284147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.284147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459321 (E_RNA) where: Base-Base interactions energy: -403.190 where: short stacking energy: -146.338 Base-Backbone interact. energy: -0.646 local terms energy: -186.623980 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -535.975781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.975781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697680 (E_RNA) where: Base-Base interactions energy: -379.138 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.144 local terms energy: -158.415258 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -457.451203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.451203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.261883 (E_RNA) where: Base-Base interactions energy: -303.766 where: short stacking energy: -121.669 Base-Backbone interact. energy: 0.086 local terms energy: -158.581727 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -746.640587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.640587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.656677 (E_RNA) where: Base-Base interactions energy: -501.717 where: short stacking energy: -202.475 Base-Backbone interact. energy: -0.514 local terms energy: -246.425676 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -63.304 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -742.357622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.357622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.023248 (E_RNA) where: Base-Base interactions energy: -509.263 where: short stacking energy: -222.852 Base-Backbone interact. energy: -1.116 local terms energy: -233.644983 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -62.326 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -689.226722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.226722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.657973 (E_RNA) where: Base-Base interactions energy: -478.057 where: short stacking energy: -194.190 Base-Backbone interact. energy: 1.176 local terms energy: -215.776979 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -55.199 Dist. restrs. and SS energy: 3.431 (S_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: 74 Temperature: 1.050000 Total energy: -685.163421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.163421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.612159 (E_RNA) where: Base-Base interactions energy: -460.415 where: short stacking energy: -172.268 Base-Backbone interact. energy: -1.903 local terms energy: -225.293952 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -678.741173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.741173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.698151 (E_RNA) where: Base-Base interactions energy: -470.590 where: short stacking energy: -184.929 Base-Backbone interact. energy: -2.074 local terms energy: -208.033891 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -626.286299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.286299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.896588 (E_RNA) where: Base-Base interactions energy: -419.682 where: short stacking energy: -171.284 Base-Backbone interact. energy: 0.961 local terms energy: -209.175454 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -594.876906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.876906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274111 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -164.806 Base-Backbone interact. energy: 0.100 local terms energy: -163.957948 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -582.033083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944826 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.946 local terms energy: -190.138737 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -513.887907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.887907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.451539 (E_RNA) where: Base-Base interactions energy: -334.846 where: short stacking energy: -134.294 Base-Backbone interact. energy: -1.694 local terms energy: -179.912176 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -523.493205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.493205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.196519 (E_RNA) where: Base-Base interactions energy: -363.481 where: short stacking energy: -157.519 Base-Backbone interact. energy: 8.026 local terms energy: -173.741552 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -723.963276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.963276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.269793 (E_RNA) where: Base-Base interactions energy: -493.168 where: short stacking energy: -211.971 Base-Backbone interact. energy: 0.167 local terms energy: -233.269008 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -733.552112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.552112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.641274 (E_RNA) where: Base-Base interactions energy: -508.698 where: short stacking energy: -222.997 Base-Backbone interact. energy: -0.375 local terms energy: -228.568248 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -697.663701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.663701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.661201 (E_RNA) where: Base-Base interactions energy: -464.870 where: short stacking energy: -196.130 Base-Backbone interact. energy: -0.943 local terms energy: -233.847829 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -57.827 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -716.206248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.206248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.018953 (E_RNA) where: Base-Base interactions energy: -498.470 where: short stacking energy: -198.234 Base-Backbone interact. energy: -0.695 local terms energy: -218.853070 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -627.663441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.663441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.413987 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -175.425 Base-Backbone interact. energy: -1.178 local terms energy: -209.011394 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -617.834907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.834907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.881275 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -179.916 Base-Backbone interact. energy: -2.527 local terms energy: -200.924266 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -617.450151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.450151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.482044 (E_RNA) where: Base-Base interactions energy: -416.969 where: short stacking energy: -171.890 Base-Backbone interact. energy: 0.603 local terms energy: -204.115706 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -556.330915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.330915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.923199 (E_RNA) where: Base-Base interactions energy: -386.189 where: short stacking energy: -149.884 Base-Backbone interact. energy: 1.351 local terms energy: -174.085062 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -528.353036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.353036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.124073 (E_RNA) where: Base-Base interactions energy: -349.828 where: short stacking energy: -146.182 Base-Backbone interact. energy: -1.096 local terms energy: -181.199348 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -491.180491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.180491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.585796 (E_RNA) where: Base-Base interactions energy: -328.858 where: short stacking energy: -130.674 Base-Backbone interact. energy: -1.220 local terms energy: -164.508188 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -759.404795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.404795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.751928 (E_RNA) where: Base-Base interactions energy: -518.228 where: short stacking energy: -229.960 Base-Backbone interact. energy: 0.624 local terms energy: -244.147961 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -66.970 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -712.055152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.055152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.082407 (E_RNA) where: Base-Base interactions energy: -488.457 where: short stacking energy: -204.556 Base-Backbone interact. energy: 0.167 local terms energy: -226.792865 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -714.527352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.527352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.037457 (E_RNA) where: Base-Base interactions energy: -489.860 where: short stacking energy: -196.618 Base-Backbone interact. energy: -0.435 local terms energy: -226.741818 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -677.813894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.813894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.511568 (E_RNA) where: Base-Base interactions energy: -478.972 where: short stacking energy: -185.504 Base-Backbone interact. energy: -0.633 local terms energy: -199.906964 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -647.529161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.529161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.084106 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -176.230 Base-Backbone interact. energy: -0.942 local terms energy: -216.297065 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -617.029881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.029881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.206141 (E_RNA) where: Base-Base interactions energy: -434.819 where: short stacking energy: -188.148 Base-Backbone interact. energy: 0.154 local terms energy: -184.540831 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -588.925615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597681 (E_RNA) where: Base-Base interactions energy: -395.616 where: short stacking energy: -153.912 Base-Backbone interact. energy: -1.238 local terms energy: -194.743110 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -567.442303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.442303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.245199 (E_RNA) where: Base-Base interactions energy: -387.169 where: short stacking energy: -148.251 Base-Backbone interact. energy: 0.461 local terms energy: -184.537164 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -540.157012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.157012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.978107 (E_RNA) where: Base-Base interactions energy: -377.139 where: short stacking energy: -144.997 Base-Backbone interact. energy: 0.485 local terms energy: -167.323577 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -476.200526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.200526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.920139 (E_RNA) where: Base-Base interactions energy: -337.334 where: short stacking energy: -127.018 Base-Backbone interact. energy: -0.736 local terms energy: -145.850201 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -762.319720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.319720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.981953 (E_RNA) where: Base-Base interactions energy: -514.604 where: short stacking energy: -220.882 Base-Backbone interact. energy: -0.304 local terms energy: -250.074091 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -66.835 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -736.424019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.424019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.670430 (E_RNA) where: Base-Base interactions energy: -497.995 where: short stacking energy: -206.153 Base-Backbone interact. energy: 0.025 local terms energy: -240.700280 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -65.480 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -714.236760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.236760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.213327 (E_RNA) where: Base-Base interactions energy: -480.561 where: short stacking energy: -193.556 Base-Backbone interact. energy: -1.211 local terms energy: -234.441048 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -664.966813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.966813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.104197 (E_RNA) where: Base-Base interactions energy: -444.957 where: short stacking energy: -184.664 Base-Backbone interact. energy: -1.278 local terms energy: -219.869002 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -658.341834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.341834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.557609 (E_RNA) where: Base-Base interactions energy: -449.963 where: short stacking energy: -194.970 Base-Backbone interact. energy: -1.594 local terms energy: -209.000357 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -624.980377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.980377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.496523 (E_RNA) where: Base-Base interactions energy: -431.858 where: short stacking energy: -166.485 Base-Backbone interact. energy: -1.127 local terms energy: -194.511558 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -607.972912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.972912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.761349 (E_RNA) where: Base-Base interactions energy: -410.115 where: short stacking energy: -177.042 Base-Backbone interact. energy: -0.928 local terms energy: -199.719043 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -556.934190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.934190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.689234 (E_RNA) where: Base-Base interactions energy: -392.076 where: short stacking energy: -162.650 Base-Backbone interact. energy: -1.663 local terms energy: -165.949971 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -501.670987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.670987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.316533 (E_RNA) where: Base-Base interactions energy: -351.980 where: short stacking energy: -131.169 Base-Backbone interact. energy: -1.193 local terms energy: -153.143821 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 4.646 (S_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: 77 Temperature: 1.350000 Total energy: -465.144561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.144561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.545351 (E_RNA) where: Base-Base interactions energy: -311.159 where: short stacking energy: -122.818 Base-Backbone interact. energy: 0.413 local terms energy: -160.798896 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -754.143026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.143026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.783062 (E_RNA) where: Base-Base interactions energy: -512.764 where: short stacking energy: -222.413 Base-Backbone interact. energy: -1.578 local terms energy: -242.441381 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -728.651275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.651275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.859811 (E_RNA) where: Base-Base interactions energy: -489.111 where: short stacking energy: -214.954 Base-Backbone interact. energy: 0.258 local terms energy: -242.005995 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -699.554892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.554892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.539707 (E_RNA) where: Base-Base interactions energy: -467.179 where: short stacking energy: -198.852 Base-Backbone interact. energy: -0.138 local terms energy: -234.222624 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -63.225 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -677.111178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.111178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.067512 (E_RNA) where: Base-Base interactions energy: -458.390 where: short stacking energy: -180.347 Base-Backbone interact. energy: -2.501 local terms energy: -219.176952 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -674.207770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.207770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.441294 (E_RNA) where: Base-Base interactions energy: -451.013 where: short stacking energy: -180.953 Base-Backbone interact. energy: -2.761 local terms energy: -222.666827 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 2.234 (S_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: 78 Temperature: 1.150000 Total energy: -624.292494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.292494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.480407 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -163.558 Base-Backbone interact. energy: 0.582 local terms energy: -206.863038 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -573.914436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.914436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.121531 (E_RNA) where: Base-Base interactions energy: -383.173 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.468 local terms energy: -192.480887 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -597.265985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.265985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.386579 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.862 local terms energy: -194.230628 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -472.759365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.759365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.779075 (E_RNA) where: Base-Base interactions energy: -324.954 where: short stacking energy: -141.283 Base-Backbone interact. energy: -0.556 local terms energy: -155.269136 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -476.257510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.257510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.062018 (E_RNA) where: Base-Base interactions energy: -331.574 where: short stacking energy: -119.443 Base-Backbone interact. energy: -2.165 local terms energy: -146.323509 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -747.950446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.950446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.056897 (E_RNA) where: Base-Base interactions energy: -500.732 where: short stacking energy: -205.829 Base-Backbone interact. energy: -1.563 local terms energy: -247.761911 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -728.529079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.529079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.015111 (E_RNA) where: Base-Base interactions energy: -502.006 where: short stacking energy: -211.735 Base-Backbone interact. energy: 1.057 local terms energy: -230.066797 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -705.912271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.912271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.866715 (E_RNA) where: Base-Base interactions energy: -478.491 where: short stacking energy: -217.320 Base-Backbone interact. energy: -0.203 local terms energy: -230.173069 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -698.533219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.533219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.447520 (E_RNA) where: Base-Base interactions energy: -478.731 where: short stacking energy: -207.466 Base-Backbone interact. energy: 2.746 local terms energy: -225.462719 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -696.007603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.007603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.532602 (E_RNA) where: Base-Base interactions energy: -473.540 where: short stacking energy: -200.747 Base-Backbone interact. energy: -0.507 local terms energy: -224.486456 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -669.586721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.586721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.484810 (E_RNA) where: Base-Base interactions energy: -454.923 where: short stacking energy: -194.536 Base-Backbone interact. energy: -1.781 local terms energy: -215.780497 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -601.317609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.317609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556105 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.575 local terms energy: -197.765730 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -590.791082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.791082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.972351 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.671 local terms energy: -175.037702 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -528.851114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.851114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.321931 (E_RNA) where: Base-Base interactions energy: -359.290 where: short stacking energy: -156.513 Base-Backbone interact. energy: 0.476 local terms energy: -173.508693 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -459.123544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.123544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.003673 (E_RNA) where: Base-Base interactions energy: -319.466 where: short stacking energy: -113.762 Base-Backbone interact. energy: -1.723 local terms energy: -140.815105 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -756.578306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.578306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.009922 (E_RNA) where: Base-Base interactions energy: -517.040 where: short stacking energy: -219.809 Base-Backbone interact. energy: -0.649 local terms energy: -241.321206 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -737.978111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.978111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.958088 (E_RNA) where: Base-Base interactions energy: -508.671 where: short stacking energy: -222.148 Base-Backbone interact. energy: 0.323 local terms energy: -233.609833 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -697.569702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.569702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.812296 (E_RNA) where: Base-Base interactions energy: -483.610 where: short stacking energy: -198.023 Base-Backbone interact. energy: -1.047 local terms energy: -214.155378 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -669.846183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.846183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.441783 (E_RNA) where: Base-Base interactions energy: -440.671 where: short stacking energy: -188.862 Base-Backbone interact. energy: -0.447 local terms energy: -231.323901 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -676.747717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.747717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.436921 (E_RNA) where: Base-Base interactions energy: -481.240 where: short stacking energy: -196.597 Base-Backbone interact. energy: -0.707 local terms energy: -196.489608 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -55.857 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -658.940055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.940055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.695371 (E_RNA) where: Base-Base interactions energy: -451.631 where: short stacking energy: -194.197 Base-Backbone interact. energy: -1.273 local terms energy: -207.791266 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -604.085072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.085072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.112336 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -176.814 Base-Backbone interact. energy: 0.991 local terms energy: -188.973317 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -591.790526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.876262 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -161.637 Base-Backbone interact. energy: 0.276 local terms energy: -184.193999 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 3.086 (S_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: 80 Temperature: 1.300000 Total energy: -458.728818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.728818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.397957 (E_RNA) where: Base-Base interactions energy: -311.726 where: short stacking energy: -135.126 Base-Backbone interact. energy: -0.795 local terms energy: -157.877271 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 11.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -440.588126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.588126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.705635 (E_RNA) where: Base-Base interactions energy: -309.000 where: short stacking energy: -116.974 Base-Backbone interact. energy: 0.403 local terms energy: -138.108758 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -748.947293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.947293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.694298 (E_RNA) where: Base-Base interactions energy: -514.855 where: short stacking energy: -222.155 Base-Backbone interact. energy: -0.998 local terms energy: -234.841988 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -737.709784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.709784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.166520 (E_RNA) where: Base-Base interactions energy: -523.342 where: short stacking energy: -199.614 Base-Backbone interact. energy: 1.809 local terms energy: -219.633634 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -695.109558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.109558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.841234 (E_RNA) where: Base-Base interactions energy: -469.441 where: short stacking energy: -194.801 Base-Backbone interact. energy: -1.470 local terms energy: -225.930583 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -686.803391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.803391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.672423 (E_RNA) where: Base-Base interactions energy: -463.887 where: short stacking energy: -203.648 Base-Backbone interact. energy: -1.314 local terms energy: -223.471759 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -661.272745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.272745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.746278 (E_RNA) where: Base-Base interactions energy: -448.629 where: short stacking energy: -178.330 Base-Backbone interact. energy: -0.111 local terms energy: -215.006950 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -637.496431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.496431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.716513 (E_RNA) where: Base-Base interactions energy: -445.275 where: short stacking energy: -169.205 Base-Backbone interact. energy: 0.354 local terms energy: -193.795078 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -604.507572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.507572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.957399 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -160.471 Base-Backbone interact. energy: -1.121 local terms energy: -195.339199 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -588.468213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.468213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.814086 (E_RNA) where: Base-Base interactions energy: -407.569 where: short stacking energy: -175.829 Base-Backbone interact. energy: -0.337 local terms energy: -181.908017 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -504.829057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.829057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.895691 (E_RNA) where: Base-Base interactions energy: -325.773 where: short stacking energy: -128.714 Base-Backbone interact. energy: 1.144 local terms energy: -186.267211 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -502.753234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.753234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.436445 (E_RNA) where: Base-Base interactions energy: -340.855 where: short stacking energy: -134.725 Base-Backbone interact. energy: 0.179 local terms energy: -164.761150 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -746.618473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.618473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.825657 (E_RNA) where: Base-Base interactions energy: -502.188 where: short stacking energy: -212.635 Base-Backbone interact. energy: 0.842 local terms energy: -247.480109 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -65.774 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -744.371631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.371631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.595833 (E_RNA) where: Base-Base interactions energy: -506.336 where: short stacking energy: -210.150 Base-Backbone interact. energy: -1.027 local terms energy: -241.232025 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -672.986663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.986663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.956665 (E_RNA) where: Base-Base interactions energy: -456.699 where: short stacking energy: -190.340 Base-Backbone interact. energy: -0.208 local terms energy: -219.050311 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -691.965977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.965977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.296804 (E_RNA) where: Base-Base interactions energy: -457.272 where: short stacking energy: -199.353 Base-Backbone interact. energy: -0.458 local terms energy: -235.567571 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -659.105578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.105578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.549108 (E_RNA) where: Base-Base interactions energy: -464.065 where: short stacking energy: -184.226 Base-Backbone interact. energy: -1.636 local terms energy: -195.847983 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -57.147 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -669.753688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.753688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.937751 (E_RNA) where: Base-Base interactions energy: -460.898 where: short stacking energy: -187.238 Base-Backbone interact. energy: -0.497 local terms energy: -211.542119 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -616.423179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.423179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.642195 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -160.724 Base-Backbone interact. energy: 0.137 local terms energy: -209.523032 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -570.236763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.236763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.890335 (E_RNA) where: Base-Base interactions energy: -398.932 where: short stacking energy: -158.402 Base-Backbone interact. energy: 2.724 local terms energy: -175.683198 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -532.706568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.706568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.568144 (E_RNA) where: Base-Base interactions energy: -374.460 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.281 local terms energy: -160.827199 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -433.535653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.535653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.190438 (E_RNA) where: Base-Base interactions energy: -294.454 where: short stacking energy: -117.041 Base-Backbone interact. energy: -0.594 local terms energy: -144.142103 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -751.293053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.293053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.261500 (E_RNA) where: Base-Base interactions energy: -504.591 where: short stacking energy: -206.779 Base-Backbone interact. energy: -0.162 local terms energy: -249.508003 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -729.053507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.053507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.212187 (E_RNA) where: Base-Base interactions energy: -495.435 where: short stacking energy: -200.539 Base-Backbone interact. energy: -0.967 local terms energy: -235.810085 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -64.447 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -709.935361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.935361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.178347 (E_RNA) where: Base-Base interactions energy: -472.648 where: short stacking energy: -184.599 Base-Backbone interact. energy: -0.795 local terms energy: -238.735895 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -57.005 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -681.350869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.350869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.261295 (E_RNA) where: Base-Base interactions energy: -470.058 where: short stacking energy: -189.972 Base-Backbone interact. energy: -0.277 local terms energy: -214.926175 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 3.910 (S_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: 83 Temperature: 1.100000 Total energy: -651.059492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.059492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.583332 (E_RNA) where: Base-Base interactions energy: -453.442 where: short stacking energy: -181.389 Base-Backbone interact. energy: 0.747 local terms energy: -200.888796 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -639.540423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.540423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.075626 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -186.426 Base-Backbone interact. energy: 1.858 local terms energy: -198.712809 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -54.196 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -619.502250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.502250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.763246 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -171.401 Base-Backbone interact. energy: 0.154 local terms energy: -192.993439 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -555.337866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.337866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008808 (E_RNA) where: Base-Base interactions energy: -385.549 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.993 local terms energy: -174.466510 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -524.832693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.832693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.839584 (E_RNA) where: Base-Base interactions energy: -349.151 where: short stacking energy: -143.321 Base-Backbone interact. energy: 0.370 local terms energy: -179.058945 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -407.224338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.224338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.177198 (E_RNA) where: Base-Base interactions energy: -271.040 where: short stacking energy: -120.900 Base-Backbone interact. energy: -0.096 local terms energy: -151.041618 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 14.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -748.689859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.689859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.419630 (E_RNA) where: Base-Base interactions energy: -511.216 where: short stacking energy: -210.258 Base-Backbone interact. energy: -1.172 local terms energy: -238.030926 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -730.752160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.752160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.944011 (E_RNA) where: Base-Base interactions energy: -503.855 where: short stacking energy: -214.251 Base-Backbone interact. energy: -0.563 local terms energy: -230.525991 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -61.048 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -713.992765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.992765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.874757 (E_RNA) where: Base-Base interactions energy: -485.323 where: short stacking energy: -203.487 Base-Backbone interact. energy: -1.981 local terms energy: -229.570892 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -656.451564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.451564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.472295 (E_RNA) where: Base-Base interactions energy: -448.666 where: short stacking energy: -182.763 Base-Backbone interact. energy: -1.207 local terms energy: -208.599259 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -678.934890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.934890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.415188 (E_RNA) where: Base-Base interactions energy: -457.366 where: short stacking energy: -196.080 Base-Backbone interact. energy: -0.824 local terms energy: -222.224652 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -613.560117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.560117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.238404 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -182.843 Base-Backbone interact. energy: -0.590 local terms energy: -188.582280 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -609.860782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.860782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.191639 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -176.259 Base-Backbone interact. energy: 1.169 local terms energy: -194.682886 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 2.331 (S_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: 84 Temperature: 1.250000 Total energy: -542.329214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.329214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.674723 (E_RNA) where: Base-Base interactions energy: -363.941 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.936 local terms energy: -179.798437 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -538.338760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.338760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.859583 (E_RNA) where: Base-Base interactions energy: -359.406 where: short stacking energy: -151.972 Base-Backbone interact. energy: 0.127 local terms energy: -183.580557 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -411.361769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.361769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.977733 (E_RNA) where: Base-Base interactions energy: -275.136 where: short stacking energy: -107.125 Base-Backbone interact. energy: -1.307 local terms energy: -146.535301 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 11.616 (S_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: 85 Temperature: 0.900000 Total energy: -758.140310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.140310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.260325 (E_RNA) where: Base-Base interactions energy: -509.774 where: short stacking energy: -227.408 Base-Backbone interact. energy: 1.334 local terms energy: -252.820718 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -63.420 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -732.945024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.945024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.502609 (E_RNA) where: Base-Base interactions energy: -500.146 where: short stacking energy: -212.527 Base-Backbone interact. energy: -1.428 local terms energy: -232.928600 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -61.121 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -710.988588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.988588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.835056 (E_RNA) where: Base-Base interactions energy: -493.557 where: short stacking energy: -201.258 Base-Backbone interact. energy: -0.266 local terms energy: -221.011699 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -672.256059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.256059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.636092 (E_RNA) where: Base-Base interactions energy: -457.891 where: short stacking energy: -194.832 Base-Backbone interact. energy: 0.009 local terms energy: -215.753571 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -651.655662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.655662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.707419 (E_RNA) where: Base-Base interactions energy: -438.425 where: short stacking energy: -201.275 Base-Backbone interact. energy: -0.243 local terms energy: -217.039703 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -607.580714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.989986 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.468 local terms energy: -203.795413 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -610.214199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.214199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.358479 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.236 local terms energy: -195.585096 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -604.384159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.384159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.314270 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -175.114 Base-Backbone interact. energy: -0.336 local terms energy: -186.542507 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -532.190757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.190757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.217932 (E_RNA) where: Base-Base interactions energy: -355.059 where: short stacking energy: -140.022 Base-Backbone interact. energy: -0.576 local terms energy: -180.583401 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -404.515975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.515975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.420980 (E_RNA) where: Base-Base interactions energy: -275.057 where: short stacking energy: -98.480 Base-Backbone interact. energy: -1.137 local terms energy: -138.227357 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -764.119413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.119413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.174494 (E_RNA) where: Base-Base interactions energy: -516.518 where: short stacking energy: -237.229 Base-Backbone interact. energy: 2.881 local terms energy: -254.537489 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -69.811 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -728.651409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.651409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.977476 (E_RNA) where: Base-Base interactions energy: -509.173 where: short stacking energy: -206.913 Base-Backbone interact. energy: 0.513 local terms energy: -222.318212 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -696.441992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.441992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.033782 (E_RNA) where: Base-Base interactions energy: -470.399 where: short stacking energy: -191.405 Base-Backbone interact. energy: -0.397 local terms energy: -230.238028 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 4.592 (S_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: 86 Temperature: 1.050000 Total energy: -681.576640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.576640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.775171 (E_RNA) where: Base-Base interactions energy: -461.821 where: short stacking energy: -194.771 Base-Backbone interact. energy: -1.499 local terms energy: -220.455322 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -55.500 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -649.340780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.340780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.107136 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -193.548 Base-Backbone interact. energy: 1.025 local terms energy: -223.205460 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -652.647102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.647102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.952460 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -187.719 Base-Backbone interact. energy: -0.505 local terms energy: -211.903448 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -629.625108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.625108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.415726 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -188.780 Base-Backbone interact. energy: -1.625 local terms energy: -204.155066 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -555.813447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.813447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271601 (E_RNA) where: Base-Base interactions energy: -377.501 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.914 local terms energy: -180.855814 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -560.248534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.248534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.999000 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -171.048 Base-Backbone interact. energy: 2.319 local terms energy: -182.776841 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 2.750 (S_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: 86 Temperature: 1.350000 Total energy: -441.523466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.523466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.980294 (E_RNA) where: Base-Base interactions energy: -296.512 where: short stacking energy: -108.261 Base-Backbone interact. energy: -0.290 local terms energy: -150.178832 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 5.457 (S_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: 87 Temperature: 0.900000 Total energy: -757.745825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.745825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.679301 (E_RNA) where: Base-Base interactions energy: -515.996 where: short stacking energy: -229.938 Base-Backbone interact. energy: -1.602 local terms energy: -244.081420 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -66.187 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -741.603095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.603095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.152108 (E_RNA) where: Base-Base interactions energy: -509.342 where: short stacking energy: -216.175 Base-Backbone interact. energy: -0.266 local terms energy: -233.543459 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -713.030948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.030948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.927867 (E_RNA) where: Base-Base interactions energy: -488.635 where: short stacking energy: -211.908 Base-Backbone interact. energy: -0.154 local terms energy: -227.138847 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -691.480830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.480830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.879067 (E_RNA) where: Base-Base interactions energy: -471.239 where: short stacking energy: -200.843 Base-Backbone interact. energy: -2.723 local terms energy: -218.917429 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -662.514757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.514757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.637366 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -187.273 Base-Backbone interact. energy: -2.453 local terms energy: -227.758670 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -636.435229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.435229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.202853 (E_RNA) where: Base-Base interactions energy: -447.712 where: short stacking energy: -184.928 Base-Backbone interact. energy: -0.535 local terms energy: -189.955733 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -54.480 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -602.157110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.157110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.962520 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -170.574 Base-Backbone interact. energy: 0.891 local terms energy: -201.037096 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -551.093206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.093206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.945312 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -143.562 Base-Backbone interact. energy: 1.868 local terms energy: -166.267062 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -545.387827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.387827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.916380 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.564 local terms energy: -170.410130 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 1.529 (S_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: 87 Temperature: 1.350000 Total energy: -410.967679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.967679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.988328 (E_RNA) where: Base-Base interactions energy: -266.558 where: short stacking energy: -101.718 Base-Backbone interact. energy: -3.547 local terms energy: -150.883009 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 10.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -758.699460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.699460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.377135 (E_RNA) where: Base-Base interactions energy: -512.482 where: short stacking energy: -228.008 Base-Backbone interact. energy: -2.526 local terms energy: -245.368810 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -735.695850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.695850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.451292 (E_RNA) where: Base-Base interactions energy: -498.259 where: short stacking energy: -211.655 Base-Backbone interact. energy: -0.635 local terms energy: -240.557604 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -710.227281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.227281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.952686 (E_RNA) where: Base-Base interactions energy: -487.804 where: short stacking energy: -216.268 Base-Backbone interact. energy: -1.273 local terms energy: -223.875093 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -62.623 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -689.961405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.961405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.145520 (E_RNA) where: Base-Base interactions energy: -466.102 where: short stacking energy: -208.995 Base-Backbone interact. energy: -1.160 local terms energy: -225.883695 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -653.416729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.416729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.553672 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -191.139 Base-Backbone interact. energy: -1.073 local terms energy: -219.133082 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -53.871 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -619.257636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.257636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.341698 (E_RNA) where: Base-Base interactions energy: -422.278 where: short stacking energy: -179.522 Base-Backbone interact. energy: 5.105 local terms energy: -204.168168 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -595.886655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.886655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.960194 (E_RNA) where: Base-Base interactions energy: -400.024 where: short stacking energy: -160.638 Base-Backbone interact. energy: -1.246 local terms energy: -196.689905 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 2.074 (S_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: 88 Temperature: 1.250000 Total energy: -578.963010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.963010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844553 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -154.443 Base-Backbone interact. energy: -1.677 local terms energy: -180.977591 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -575.926306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.926306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055529 (E_RNA) where: Base-Base interactions energy: -387.295 where: short stacking energy: -159.149 Base-Backbone interact. energy: -1.573 local terms energy: -191.187672 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -467.886240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.886240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.528673 (E_RNA) where: Base-Base interactions energy: -322.979 where: short stacking energy: -121.475 Base-Backbone interact. energy: 1.441 local terms energy: -157.989923 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -731.832453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.832453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.583294 (E_RNA) where: Base-Base interactions energy: -490.737 where: short stacking energy: -199.913 Base-Backbone interact. energy: -3.090 local terms energy: -239.756905 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -736.769958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.769958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.259474 (E_RNA) where: Base-Base interactions energy: -488.896 where: short stacking energy: -223.910 Base-Backbone interact. energy: -0.720 local terms energy: -249.643599 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -719.075770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.075770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.561638 (E_RNA) where: Base-Base interactions energy: -480.547 where: short stacking energy: -211.289 Base-Backbone interact. energy: 0.804 local terms energy: -243.819032 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -695.990485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.990485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.919892 (E_RNA) where: Base-Base interactions energy: -472.798 where: short stacking energy: -204.141 Base-Backbone interact. energy: 2.377 local terms energy: -227.498555 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -647.401788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.401788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.045538 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -178.896 Base-Backbone interact. energy: 1.421 local terms energy: -232.406471 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -626.103134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.103134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.586200 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -167.988 Base-Backbone interact. energy: 1.301 local terms energy: -216.246905 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -591.254412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.254412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.363798 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -165.929 Base-Backbone interact. energy: -1.247 local terms energy: -197.649704 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -595.461772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.461772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.788486 (E_RNA) where: Base-Base interactions energy: -398.941 where: short stacking energy: -163.856 Base-Backbone interact. energy: -1.061 local terms energy: -197.786708 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -550.897772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.897772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.564640 (E_RNA) where: Base-Base interactions energy: -399.160 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.467 local terms energy: -152.937846 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 1.667 (S_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: 89 Temperature: 1.350000 Total energy: -438.441333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.441333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.489262 (E_RNA) where: Base-Base interactions energy: -269.900 where: short stacking energy: -113.038 Base-Backbone interact. energy: 1.278 local terms energy: -181.866869 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 12.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -732.328411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.328411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.221740 (E_RNA) where: Base-Base interactions energy: -496.525 where: short stacking energy: -208.774 Base-Backbone interact. energy: -1.346 local terms energy: -237.350813 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -59.131 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -712.627601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.627601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.479661 (E_RNA) where: Base-Base interactions energy: -471.922 where: short stacking energy: -196.006 Base-Backbone interact. energy: -0.729 local terms energy: -242.828279 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: 2.852 (S_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: 90 Temperature: 1.000000 Total energy: -720.958517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.958517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.534747 (E_RNA) where: Base-Base interactions energy: -483.471 where: short stacking energy: -199.445 Base-Backbone interact. energy: 1.515 local terms energy: -242.578388 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -690.184984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.184984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.195702 (E_RNA) where: Base-Base interactions energy: -474.495 where: short stacking energy: -202.339 Base-Backbone interact. energy: -0.749 local terms energy: -217.951789 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -59.749 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -661.478529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.478529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.682216 (E_RNA) where: Base-Base interactions energy: -450.293 where: short stacking energy: -179.199 Base-Backbone interact. energy: -1.328 local terms energy: -212.061396 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 2.204 (S_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: -631.830862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.830862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.318668 (E_RNA) where: Base-Base interactions energy: -428.610 where: short stacking energy: -178.387 Base-Backbone interact. energy: -0.624 local terms energy: -205.084298 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -578.907013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.907013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.300398 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.449 local terms energy: -196.425726 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -574.611270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321589 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -164.795 Base-Backbone interact. energy: 0.059 local terms energy: -198.112660 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -550.309000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.309000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318194 (E_RNA) where: Base-Base interactions energy: -386.414 where: short stacking energy: -145.414 Base-Backbone interact. energy: -2.032 local terms energy: -163.871909 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -423.473424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.473424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.649414 (E_RNA) where: Base-Base interactions energy: -298.861 where: short stacking energy: -115.901 Base-Backbone interact. energy: -1.141 local terms energy: -136.646886 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 13.176 (S_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: 91 Temperature: 0.900000 Total energy: -746.081232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.081232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.740176 (E_RNA) where: Base-Base interactions energy: -513.159 where: short stacking energy: -224.558 Base-Backbone interact. energy: -0.509 local terms energy: -234.072154 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -721.524553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.524553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.928410 (E_RNA) where: Base-Base interactions energy: -493.060 where: short stacking energy: -206.950 Base-Backbone interact. energy: -1.059 local terms energy: -230.809360 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -59.243 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -716.836271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.836271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.886037 (E_RNA) where: Base-Base interactions energy: -497.432 where: short stacking energy: -184.548 Base-Backbone interact. energy: -1.315 local terms energy: -221.139752 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -679.440816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.440816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.435796 (E_RNA) where: Base-Base interactions energy: -463.135 where: short stacking energy: -207.856 Base-Backbone interact. energy: -0.480 local terms energy: -216.821103 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -658.815048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.815048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.225162 (E_RNA) where: Base-Base interactions energy: -462.464 where: short stacking energy: -192.803 Base-Backbone interact. energy: 1.532 local terms energy: -200.293214 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -608.385641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.385641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.766460 (E_RNA) where: Base-Base interactions energy: -402.118 where: short stacking energy: -159.256 Base-Backbone interact. energy: 0.353 local terms energy: -209.002123 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -597.302131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.242466 (E_RNA) where: Base-Base interactions energy: -398.477 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.094 local terms energy: -201.671972 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -579.270115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.270115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.720455 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -177.190 Base-Backbone interact. energy: -0.817 local terms energy: -196.870231 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -561.976637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.976637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.811028 (E_RNA) where: Base-Base interactions energy: -396.786 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.381 local terms energy: -167.643713 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -418.552075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.552075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.869446 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -104.866 Base-Backbone interact. energy: 0.734 local terms energy: -166.257926 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -762.794676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.794676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.002480 (E_RNA) where: Base-Base interactions energy: -517.174 where: short stacking energy: -231.167 Base-Backbone interact. energy: -0.343 local terms energy: -247.485756 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -74.192 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -738.640447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.640447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.819049 (E_RNA) where: Base-Base interactions energy: -501.584 where: short stacking energy: -217.042 Base-Backbone interact. energy: 0.553 local terms energy: -239.787439 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 2.179 (S_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: 92 Temperature: 1.000000 Total energy: -712.753421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.753421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.754359 (E_RNA) where: Base-Base interactions energy: -486.379 where: short stacking energy: -199.050 Base-Backbone interact. energy: -0.184 local terms energy: -229.191562 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -59.546 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -684.860138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.860138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.769281 (E_RNA) where: Base-Base interactions energy: -457.732 where: short stacking energy: -203.646 Base-Backbone interact. energy: -0.383 local terms energy: -228.654404 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -63.489 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -659.566739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.566739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.216949 (E_RNA) where: Base-Base interactions energy: -445.523 where: short stacking energy: -181.331 Base-Backbone interact. energy: -0.331 local terms energy: -216.362863 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -620.604055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.604055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.658234 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.297 local terms energy: -214.273637 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -600.412415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342327 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.829 local terms energy: -172.569202 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -595.705058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.705058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.674027 (E_RNA) where: Base-Base interactions energy: -398.606 where: short stacking energy: -159.688 Base-Backbone interact. energy: 0.224 local terms energy: -200.292739 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -577.899889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.899889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.793090 (E_RNA) where: Base-Base interactions energy: -383.768 where: short stacking energy: -144.508 Base-Backbone interact. energy: -0.905 local terms energy: -198.120907 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 4.893 (S_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: 92 Temperature: 1.350000 Total energy: -464.678633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.678633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.024916 (E_RNA) where: Base-Base interactions energy: -316.870 where: short stacking energy: -126.996 Base-Backbone interact. energy: 1.408 local terms energy: -152.562909 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -765.416106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.416106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.850181 (E_RNA) where: Base-Base interactions energy: -517.478 where: short stacking energy: -219.249 Base-Backbone interact. energy: -0.062 local terms energy: -250.309665 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -66.852 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -719.123156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.123156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.678791 (E_RNA) where: Base-Base interactions energy: -492.423 where: short stacking energy: -194.606 Base-Backbone interact. energy: -1.191 local terms energy: -229.065022 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -57.471 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -700.238828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.238828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.794379 (E_RNA) where: Base-Base interactions energy: -462.207 where: short stacking energy: -200.405 Base-Backbone interact. energy: -0.993 local terms energy: -238.593841 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -675.069903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.069903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.992984 (E_RNA) where: Base-Base interactions energy: -459.233 where: short stacking energy: -196.631 Base-Backbone interact. energy: -0.777 local terms energy: -216.983250 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -634.915351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.915351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.351903 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -160.465 Base-Backbone interact. energy: -2.033 local terms energy: -200.711048 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -645.929890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.929890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.536560 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -198.581 Base-Backbone interact. energy: -1.394 local terms energy: -209.385396 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -54.842 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -594.748329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.748329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.461927 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -156.921 Base-Backbone interact. energy: -1.587 local terms energy: -197.424746 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -582.362087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498624 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.521 local terms energy: -192.750194 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -552.758698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.758698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.105694 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.543 local terms energy: -170.242437 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -463.760039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.760039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.400758 (E_RNA) where: Base-Base interactions energy: -310.572 where: short stacking energy: -101.436 Base-Backbone interact. energy: 2.047 local terms energy: -160.875588 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -767.290395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.290395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.393327 (E_RNA) where: Base-Base interactions energy: -526.011 where: short stacking energy: -228.155 Base-Backbone interact. energy: -0.467 local terms energy: -243.915872 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -64.856 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -734.278084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.278084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.578088 (E_RNA) where: Base-Base interactions energy: -495.226 where: short stacking energy: -213.281 Base-Backbone interact. energy: -0.408 local terms energy: -241.943603 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -64.242 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -690.710736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.710736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.451550 (E_RNA) where: Base-Base interactions energy: -467.417 where: short stacking energy: -192.177 Base-Backbone interact. energy: -0.092 local terms energy: -224.942322 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -680.787374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.787374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.368379 (E_RNA) where: Base-Base interactions energy: -452.962 where: short stacking energy: -204.193 Base-Backbone interact. energy: -0.693 local terms energy: -228.713405 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -633.315822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.315822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.588743 (E_RNA) where: Base-Base interactions energy: -424.219 where: short stacking energy: -184.135 Base-Backbone interact. energy: -1.427 local terms energy: -209.943357 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -620.304869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.304869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.026720 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -179.886 Base-Backbone interact. energy: 0.112 local terms energy: -196.433161 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -598.831196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742560 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -169.921 Base-Backbone interact. energy: 1.363 local terms energy: -193.733951 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -572.969733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.969733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941424 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -168.006 Base-Backbone interact. energy: 0.243 local terms energy: -175.003208 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -574.552362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.552362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813705 (E_RNA) where: Base-Base interactions energy: -385.828 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.859 local terms energy: -190.127076 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -480.851981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.851981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.196793 (E_RNA) where: Base-Base interactions energy: -314.495 where: short stacking energy: -129.914 Base-Backbone interact. energy: -1.147 local terms energy: -168.554860 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -750.466645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.466645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.626150 (E_RNA) where: Base-Base interactions energy: -496.521 where: short stacking energy: -213.014 Base-Backbone interact. energy: -0.301 local terms energy: -255.804030 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -732.115089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.115089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.885084 (E_RNA) where: Base-Base interactions energy: -497.793 where: short stacking energy: -215.183 Base-Backbone interact. energy: -0.503 local terms energy: -236.589573 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -696.523334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.523334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.488214 (E_RNA) where: Base-Base interactions energy: -470.524 where: short stacking energy: -198.709 Base-Backbone interact. energy: -0.270 local terms energy: -228.693425 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: 2.965 (S_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: 95 Temperature: 1.050000 Total energy: -664.357694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.357694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.472477 (E_RNA) where: Base-Base interactions energy: -455.483 where: short stacking energy: -184.603 Base-Backbone interact. energy: 0.419 local terms energy: -211.408025 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -61.962 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -641.316370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.316370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.064807 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -172.896 Base-Backbone interact. energy: -2.124 local terms energy: -211.003671 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -610.230832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.230832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.267860 (E_RNA) where: Base-Base interactions energy: -393.078 where: short stacking energy: -176.413 Base-Backbone interact. energy: -1.084 local terms energy: -222.105978 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -588.977003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.977003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.024271 (E_RNA) where: Base-Base interactions energy: -406.522 where: short stacking energy: -164.449 Base-Backbone interact. energy: 1.386 local terms energy: -187.888895 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 4.047 (S_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: 95 Temperature: 1.250000 Total energy: -592.197996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.197996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.461019 (E_RNA) where: Base-Base interactions energy: -399.015 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.601 local terms energy: -194.844469 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -571.239111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.053102 (E_RNA) where: Base-Base interactions energy: -396.845 where: short stacking energy: -162.582 Base-Backbone interact. energy: 0.780 local terms energy: -177.988244 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -496.601728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.601728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.636912 (E_RNA) where: Base-Base interactions energy: -331.261 where: short stacking energy: -135.389 Base-Backbone interact. energy: -1.084 local terms energy: -166.292727 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -741.540448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.540448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.998224 (E_RNA) where: Base-Base interactions energy: -499.629 where: short stacking energy: -221.300 Base-Backbone interact. energy: -0.947 local terms energy: -243.422718 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -745.928904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.928904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.328501 (E_RNA) where: Base-Base interactions energy: -512.161 where: short stacking energy: -220.767 Base-Backbone interact. energy: 4.264 local terms energy: -240.431767 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -60.958 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -682.899453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.899453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.332019 (E_RNA) where: Base-Base interactions energy: -463.538 where: short stacking energy: -204.844 Base-Backbone interact. energy: -0.466 local terms energy: -220.328501 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -681.902588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.902588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.727687 (E_RNA) where: Base-Base interactions energy: -469.359 where: short stacking energy: -196.124 Base-Backbone interact. energy: -1.257 local terms energy: -213.110897 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -58.890 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -635.506104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.506104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.182235 (E_RNA) where: Base-Base interactions energy: -440.148 where: short stacking energy: -178.348 Base-Backbone interact. energy: -0.376 local terms energy: -199.658868 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -574.927726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.331792 (E_RNA) where: Base-Base interactions energy: -388.620 where: short stacking energy: -166.077 Base-Backbone interact. energy: -1.353 local terms energy: -189.358927 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -607.503444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.503444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.091420 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -156.390 Base-Backbone interact. energy: -1.007 local terms energy: -190.560831 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 2.588 (S_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: 96 Temperature: 1.250000 Total energy: -580.473609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.473609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.368788 (E_RNA) where: Base-Base interactions energy: -406.844 where: short stacking energy: -160.864 Base-Backbone interact. energy: 5.467 local terms energy: -182.992181 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -542.421964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.421964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.692872 (E_RNA) where: Base-Base interactions energy: -366.130 where: short stacking energy: -145.193 Base-Backbone interact. energy: 0.664 local terms energy: -178.227343 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -430.947398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.947398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.712984 (E_RNA) where: Base-Base interactions energy: -286.470 where: short stacking energy: -114.087 Base-Backbone interact. energy: 0.579 local terms energy: -151.821679 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -756.586224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.586224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.835598 (E_RNA) where: Base-Base interactions energy: -512.512 where: short stacking energy: -226.028 Base-Backbone interact. energy: 0.723 local terms energy: -247.047289 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -715.664434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.664434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.488511 (E_RNA) where: Base-Base interactions energy: -492.036 where: short stacking energy: -218.632 Base-Backbone interact. energy: -0.770 local terms energy: -224.682949 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -734.329961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.329961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.668736 (E_RNA) where: Base-Base interactions energy: -512.686 where: short stacking energy: -220.714 Base-Backbone interact. energy: -0.258 local terms energy: -223.724392 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -669.341670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.341670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.553109 (E_RNA) where: Base-Base interactions energy: -449.117 where: short stacking energy: -186.095 Base-Backbone interact. energy: 0.328 local terms energy: -222.764084 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -657.552047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.552047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.905588 (E_RNA) where: Base-Base interactions energy: -465.394 where: short stacking energy: -194.911 Base-Backbone interact. energy: 4.275 local terms energy: -198.786365 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -56.610 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -611.325996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.325996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.537941 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -181.742 Base-Backbone interact. energy: 2.760 local terms energy: -191.976826 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -561.035035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.851579 (E_RNA) where: Base-Base interactions energy: -383.465 where: short stacking energy: -142.943 Base-Backbone interact. energy: 1.165 local terms energy: -180.551669 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -576.479135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.479135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.660077 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -170.407 Base-Backbone interact. energy: 0.926 local terms energy: -180.128282 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -531.994523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.994523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.828600 (E_RNA) where: Base-Base interactions energy: -364.903 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.591 local terms energy: -168.333792 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -459.815349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.815349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.298708 (E_RNA) where: Base-Base interactions energy: -301.738 where: short stacking energy: -115.101 Base-Backbone interact. energy: -1.710 local terms energy: -160.851500 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -748.038162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.038162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.887846 (E_RNA) where: Base-Base interactions energy: -506.555 where: short stacking energy: -222.795 Base-Backbone interact. energy: -0.281 local terms energy: -243.051924 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -716.732651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.732651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.175485 (E_RNA) where: Base-Base interactions energy: -487.692 where: short stacking energy: -206.009 Base-Backbone interact. energy: -0.762 local terms energy: -229.720870 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -735.853200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.853200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.615581 (E_RNA) where: Base-Base interactions energy: -495.874 where: short stacking energy: -192.732 Base-Backbone interact. energy: -0.731 local terms energy: -242.010573 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -669.244150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.244150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.215193 (E_RNA) where: Base-Base interactions energy: -459.619 where: short stacking energy: -191.261 Base-Backbone interact. energy: -1.349 local terms energy: -211.247277 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -678.901670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.901670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.559553 (E_RNA) where: Base-Base interactions energy: -463.578 where: short stacking energy: -204.508 Base-Backbone interact. energy: -1.040 local terms energy: -215.941810 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -618.735177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.735177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.765025 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -180.843 Base-Backbone interact. energy: 0.092 local terms energy: -203.854880 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -567.373449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.781710 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.604 local terms energy: -177.715083 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -608.706732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.706732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.792073 (E_RNA) where: Base-Base interactions energy: -397.725 where: short stacking energy: -170.380 Base-Backbone interact. energy: -1.121 local terms energy: -211.946069 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -55.476 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -520.195243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.195243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.321494 (E_RNA) where: Base-Base interactions energy: -344.544 where: short stacking energy: -130.308 Base-Backbone interact. energy: -0.282 local terms energy: -179.495798 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -532.378311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.378311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.222328 (E_RNA) where: Base-Base interactions energy: -362.316 where: short stacking energy: -142.761 Base-Backbone interact. energy: 0.415 local terms energy: -172.320915 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -758.542430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.542430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.734162 (E_RNA) where: Base-Base interactions energy: -501.866 where: short stacking energy: -201.295 Base-Backbone interact. energy: -1.048 local terms energy: -257.820032 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -67.453 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -744.622360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.622360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.029565 (E_RNA) where: Base-Base interactions energy: -505.352 where: short stacking energy: -204.399 Base-Backbone interact. energy: -0.671 local terms energy: -241.006459 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -59.690 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -695.250403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.250403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.745007 (E_RNA) where: Base-Base interactions energy: -467.846 where: short stacking energy: -186.704 Base-Backbone interact. energy: -0.798 local terms energy: -229.101013 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -58.284 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -698.874325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.874325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.847724 (E_RNA) where: Base-Base interactions energy: -481.114 where: short stacking energy: -210.728 Base-Backbone interact. energy: -0.767 local terms energy: -218.967651 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -641.540716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.540716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.156073 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -165.803 Base-Backbone interact. energy: 0.940 local terms energy: -213.952402 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -614.085569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.085569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.902517 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.445 local terms energy: -212.069261 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -588.999401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.999401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.815735 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.670 local terms energy: -206.061823 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -596.198965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385766 (E_RNA) where: Base-Base interactions energy: -401.427 where: short stacking energy: -178.278 Base-Backbone interact. energy: 1.550 local terms energy: -199.508634 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -497.824114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.824114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.579334 (E_RNA) where: Base-Base interactions energy: -331.811 where: short stacking energy: -141.265 Base-Backbone interact. energy: 0.583 local terms energy: -169.351149 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -524.983161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.983161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.021370 (E_RNA) where: Base-Base interactions energy: -345.043 where: short stacking energy: -140.284 Base-Backbone interact. energy: -1.215 local terms energy: -180.763246 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -753.739854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.739854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.110958 (E_RNA) where: Base-Base interactions energy: -520.762 where: short stacking energy: -220.406 Base-Backbone interact. energy: -1.558 local terms energy: -232.791425 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -60.605 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -726.855237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.855237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.265493 (E_RNA) where: Base-Base interactions energy: -493.377 where: short stacking energy: -204.784 Base-Backbone interact. energy: 0.902 local terms energy: -237.790555 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -729.524464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.524464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.448440 (E_RNA) where: Base-Base interactions energy: -513.133 where: short stacking energy: -209.860 Base-Backbone interact. energy: -0.687 local terms energy: -219.628541 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -60.806 Dist. restrs. and SS energy: 3.924 (S_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: 100 Temperature: 1.050000 Total energy: -697.858225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.858225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.172288 (E_RNA) where: Base-Base interactions energy: -475.130 where: short stacking energy: -195.356 Base-Backbone interact. energy: 2.164 local terms energy: -227.205765 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -657.419665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.419665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.526320 (E_RNA) where: Base-Base interactions energy: -461.279 where: short stacking energy: -193.341 Base-Backbone interact. energy: -0.752 local terms energy: -197.495784 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -608.466270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.466270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.929027 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.037 local terms energy: -198.739390 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -627.580906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.580906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.897703 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -169.280 Base-Backbone interact. energy: -1.718 local terms energy: -207.550795 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -571.775762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.346837 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -166.237 Base-Backbone interact. energy: -1.025 local terms energy: -180.017819 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -558.608126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.608126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.039520 (E_RNA) where: Base-Base interactions energy: -396.778 where: short stacking energy: -150.696 Base-Backbone interact. energy: 5.515 local terms energy: -169.776723 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -484.983046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.983046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.296184 (E_RNA) where: Base-Base interactions energy: -314.755 where: short stacking energy: -132.601 Base-Backbone interact. energy: 0.095 local terms energy: -173.635984 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -769.540071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.540071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.769626 (E_RNA) where: Base-Base interactions energy: -534.433 where: short stacking energy: -220.628 Base-Backbone interact. energy: -0.625 local terms energy: -236.711975 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -731.247593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.247593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.779013 (E_RNA) where: Base-Base interactions energy: -498.720 where: short stacking energy: -201.370 Base-Backbone interact. energy: -0.602 local terms energy: -233.457701 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -720.815842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.815842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.446840 (E_RNA) where: Base-Base interactions energy: -485.382 where: short stacking energy: -205.768 Base-Backbone interact. energy: -0.376 local terms energy: -237.689185 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -674.766272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.766272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.577805 (E_RNA) where: Base-Base interactions energy: -458.473 where: short stacking energy: -194.784 Base-Backbone interact. energy: -1.986 local terms energy: -217.118777 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -60.599 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -644.353407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.353407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.379904 (E_RNA) where: Base-Base interactions energy: -426.339 where: short stacking energy: -188.755 Base-Backbone interact. energy: -0.365 local terms energy: -220.675466 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -629.930246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.930246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.751188 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -163.484 Base-Backbone interact. energy: 1.240 local terms energy: -206.275214 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -593.510254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.510254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.936639 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -163.582 Base-Backbone interact. energy: 0.430 local terms energy: -192.115695 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -564.968887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.968887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.867187 (E_RNA) where: Base-Base interactions energy: -377.848 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.960 local terms energy: -188.058686 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -545.962298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.962298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.796382 (E_RNA) where: Base-Base interactions energy: -362.846 where: short stacking energy: -133.944 Base-Backbone interact. energy: -0.898 local terms energy: -183.052218 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -467.303858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.303858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.102064 (E_RNA) where: Base-Base interactions energy: -318.845 where: short stacking energy: -116.227 Base-Backbone interact. energy: 0.264 local terms energy: -154.521194 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 5.798 (S_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: 102 Temperature: 0.900000 Total energy: -722.445287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.445287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.605951 (E_RNA) where: Base-Base interactions energy: -495.729 where: short stacking energy: -207.146 Base-Backbone interact. energy: -0.119 local terms energy: -228.758356 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -744.636180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.636180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.529965 (E_RNA) where: Base-Base interactions energy: -500.038 where: short stacking energy: -216.596 Base-Backbone interact. energy: -0.775 local terms energy: -246.716455 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -61.086 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -724.794806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.794806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.672019 (E_RNA) where: Base-Base interactions energy: -502.024 where: short stacking energy: -209.332 Base-Backbone interact. energy: -1.903 local terms energy: -222.744493 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -62.314 Dist. restrs. and SS energy: 1.877 (S_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: 102 Temperature: 1.050000 Total energy: -672.447228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.447228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.015424 (E_RNA) where: Base-Base interactions energy: -464.120 where: short stacking energy: -181.590 Base-Backbone interact. energy: -0.424 local terms energy: -209.472175 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -665.704314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.704314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.607484 (E_RNA) where: Base-Base interactions energy: -452.202 where: short stacking energy: -204.814 Base-Backbone interact. energy: 0.656 local terms energy: -218.060765 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -651.941343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.941343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.416567 (E_RNA) where: Base-Base interactions energy: -446.986 where: short stacking energy: -186.523 Base-Backbone interact. energy: -0.472 local terms energy: -207.959250 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -589.817201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.817201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777246 (E_RNA) where: Base-Base interactions energy: -400.078 where: short stacking energy: -160.965 Base-Backbone interact. energy: -2.304 local terms energy: -191.395167 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -538.265947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.078473 (E_RNA) where: Base-Base interactions energy: -358.888 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.306 local terms energy: -180.884824 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -546.008853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.008853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.277514 (E_RNA) where: Base-Base interactions energy: -364.601 where: short stacking energy: -146.394 Base-Backbone interact. energy: -1.475 local terms energy: -183.201219 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -477.587535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.587535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.060625 (E_RNA) where: Base-Base interactions energy: -330.201 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.911 local terms energy: -148.948254 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -756.277355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.277355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.006615 (E_RNA) where: Base-Base interactions energy: -520.698 where: short stacking energy: -217.451 Base-Backbone interact. energy: -0.693 local terms energy: -237.615310 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -739.128954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.128954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.329524 (E_RNA) where: Base-Base interactions energy: -514.569 where: short stacking energy: -209.064 Base-Backbone interact. energy: -0.202 local terms energy: -226.558077 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -699.522112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.522112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.415215 (E_RNA) where: Base-Base interactions energy: -483.768 where: short stacking energy: -199.856 Base-Backbone interact. energy: -0.448 local terms energy: -218.200128 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -696.152500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.152500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.045926 (E_RNA) where: Base-Base interactions energy: -487.950 where: short stacking energy: -187.798 Base-Backbone interact. energy: -0.473 local terms energy: -209.623330 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -673.448307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.448307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.016765 (E_RNA) where: Base-Base interactions energy: -467.353 where: short stacking energy: -199.225 Base-Backbone interact. energy: -0.695 local terms energy: -207.969399 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -584.051030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.051030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.610370 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -166.148 Base-Backbone interact. energy: -1.349 local terms energy: -187.354085 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -625.941452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.941452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.436797 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -168.910 Base-Backbone interact. energy: -1.538 local terms energy: -197.827556 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -536.505469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.505469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.353452 (E_RNA) where: Base-Base interactions energy: -361.279 where: short stacking energy: -155.748 Base-Backbone interact. energy: 2.342 local terms energy: -184.416748 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -553.947113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.242313 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -157.662 Base-Backbone interact. energy: 6.099 local terms energy: -171.400394 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 3.295 (S_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: 103 Temperature: 1.350000 Total energy: -480.015698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.015698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.082064 (E_RNA) where: Base-Base interactions energy: -331.015 where: short stacking energy: -120.876 Base-Backbone interact. energy: -0.288 local terms energy: -153.778788 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -738.498287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.498287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.917593 (E_RNA) where: Base-Base interactions energy: -499.396 where: short stacking energy: -208.975 Base-Backbone interact. energy: -0.357 local terms energy: -241.164664 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -64.691 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -730.977087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.977087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.000740 (E_RNA) where: Base-Base interactions energy: -510.261 where: short stacking energy: -202.039 Base-Backbone interact. energy: -1.322 local terms energy: -221.417821 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -708.054935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.054935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.739347 (E_RNA) where: Base-Base interactions energy: -486.493 where: short stacking energy: -182.074 Base-Backbone interact. energy: -0.980 local terms energy: -223.265943 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -705.851825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.851825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.645940 (E_RNA) where: Base-Base interactions energy: -481.362 where: short stacking energy: -182.899 Base-Backbone interact. energy: -2.422 local terms energy: -223.861534 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -59.791 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -650.398570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.398570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.440668 (E_RNA) where: Base-Base interactions energy: -459.272 where: short stacking energy: -192.016 Base-Backbone interact. energy: -0.337 local terms energy: -193.832003 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -620.517091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.517091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.849965 (E_RNA) where: Base-Base interactions energy: -420.543 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.815 local terms energy: -203.492193 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -620.653403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.653403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.554627 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -178.957 Base-Backbone interact. energy: 0.916 local terms energy: -205.094537 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: 1.901 (S_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: 104 Temperature: 1.250000 Total energy: -533.015168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.015168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.955004 (E_RNA) where: Base-Base interactions energy: -361.149 where: short stacking energy: -142.219 Base-Backbone interact. energy: -1.606 local terms energy: -172.200821 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -545.213953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.213953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.215854 (E_RNA) where: Base-Base interactions energy: -362.181 where: short stacking energy: -151.631 Base-Backbone interact. energy: -1.872 local terms energy: -184.162891 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -489.158138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.158138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.642333 (E_RNA) where: Base-Base interactions energy: -335.750 where: short stacking energy: -137.633 Base-Backbone interact. energy: 0.513 local terms energy: -157.404685 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 3.484 (S_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: 105 Temperature: 0.900000 Total energy: -752.271088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.271088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.782369 (E_RNA) where: Base-Base interactions energy: -512.347 where: short stacking energy: -206.078 Base-Backbone interact. energy: 0.985 local terms energy: -243.420013 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -59.163 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -716.721944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.721944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.821484 (E_RNA) where: Base-Base interactions energy: -491.288 where: short stacking energy: -182.088 Base-Backbone interact. energy: 0.437 local terms energy: -227.969607 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -717.803873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.803873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.206283 (E_RNA) where: Base-Base interactions energy: -498.004 where: short stacking energy: -210.648 Base-Backbone interact. energy: -1.414 local terms energy: -220.788717 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -690.858938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.858938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.848777 (E_RNA) where: Base-Base interactions energy: -479.410 where: short stacking energy: -182.243 Base-Backbone interact. energy: -1.596 local terms energy: -211.843215 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -637.219033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.219033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.050848 (E_RNA) where: Base-Base interactions energy: -442.292 where: short stacking energy: -173.200 Base-Backbone interact. energy: 0.788 local terms energy: -197.546909 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -616.396779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.396779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.064352 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -178.265 Base-Backbone interact. energy: -0.971 local terms energy: -187.113164 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -564.262425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.735401 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.518 local terms energy: -181.011018 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -568.043431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363593 (E_RNA) where: Base-Base interactions energy: -379.703 where: short stacking energy: -158.554 Base-Backbone interact. energy: -1.035 local terms energy: -189.624800 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -531.455671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.455671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.708415 (E_RNA) where: Base-Base interactions energy: -358.142 where: short stacking energy: -148.067 Base-Backbone interact. energy: -0.635 local terms energy: -176.931535 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -489.521917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.521917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.477734 (E_RNA) where: Base-Base interactions energy: -324.144 where: short stacking energy: -142.094 Base-Backbone interact. energy: -0.307 local terms energy: -168.027444 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -752.736243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.736243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.950872 (E_RNA) where: Base-Base interactions energy: -492.493 where: short stacking energy: -213.937 Base-Backbone interact. energy: -0.188 local terms energy: -261.270402 where: bonds (distance) C4'-P energy: -56.418 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -747.469982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.469982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.034679 (E_RNA) where: Base-Base interactions energy: -507.823 where: short stacking energy: -202.178 Base-Backbone interact. energy: 1.083 local terms energy: -243.294990 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -721.769077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.769077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.787044 (E_RNA) where: Base-Base interactions energy: -485.591 where: short stacking energy: -195.227 Base-Backbone interact. energy: -0.721 local terms energy: -237.475011 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -64.517 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -697.278859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.278859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.376812 (E_RNA) where: Base-Base interactions energy: -474.411 where: short stacking energy: -203.445 Base-Backbone interact. energy: -0.372 local terms energy: -224.594333 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -661.010961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.010961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.693825 (E_RNA) where: Base-Base interactions energy: -451.279 where: short stacking energy: -178.518 Base-Backbone interact. energy: 4.440 local terms energy: -216.854292 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -53.372 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -620.465767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.465767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.628604 (E_RNA) where: Base-Base interactions energy: -423.663 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.296 local terms energy: -198.669215 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -603.374148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.374148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.237052 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -164.546 Base-Backbone interact. energy: 0.760 local terms energy: -187.902716 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -575.833565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.833565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341936 (E_RNA) where: Base-Base interactions energy: -381.800 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.558 local terms energy: -194.983332 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -511.606622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.606622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.573909 (E_RNA) where: Base-Base interactions energy: -326.082 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.557 local terms energy: -187.934799 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -513.589298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.589298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.350516 (E_RNA) where: Base-Base interactions energy: -354.234 where: short stacking energy: -146.266 Base-Backbone interact. energy: -0.600 local terms energy: -161.516920 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -753.706994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.706994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.837219 (E_RNA) where: Base-Base interactions energy: -509.435 where: short stacking energy: -214.474 Base-Backbone interact. energy: -0.409 local terms energy: -246.993267 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -753.854779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.854779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.502763 (E_RNA) where: Base-Base interactions energy: -522.187 where: short stacking energy: -211.567 Base-Backbone interact. energy: -0.540 local terms energy: -232.774920 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -67.636 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -699.930810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.930810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.417596 (E_RNA) where: Base-Base interactions energy: -474.837 where: short stacking energy: -200.300 Base-Backbone interact. energy: -0.568 local terms energy: -227.012902 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -63.048 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -700.693687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.693687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.743341 (E_RNA) where: Base-Base interactions energy: -480.266 where: short stacking energy: -211.781 Base-Backbone interact. energy: -2.421 local terms energy: -220.056413 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -58.245 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -653.161582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.161582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.126501 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -185.983 Base-Backbone interact. energy: -1.235 local terms energy: -220.705344 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -621.526225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.526225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.232798 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.821 local terms energy: -195.017324 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -585.752133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.752133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.622719 (E_RNA) where: Base-Base interactions energy: -400.418 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.114 local terms energy: -187.090445 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -532.049332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.049332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.029412 (E_RNA) where: Base-Base interactions energy: -361.418 where: short stacking energy: -149.090 Base-Backbone interact. energy: -1.151 local terms energy: -175.460443 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -546.106449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.106449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020125 (E_RNA) where: Base-Base interactions energy: -367.221 where: short stacking energy: -133.869 Base-Backbone interact. energy: -1.271 local terms energy: -179.528366 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -506.768844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.768844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.882927 (E_RNA) where: Base-Base interactions energy: -343.451 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.903 local terms energy: -165.528654 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -751.694253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.694253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.216476 (E_RNA) where: Base-Base interactions energy: -521.696 where: short stacking energy: -205.647 Base-Backbone interact. energy: 2.733 local terms energy: -234.254203 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -729.520745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.520745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.593167 (E_RNA) where: Base-Base interactions energy: -491.235 where: short stacking energy: -196.896 Base-Backbone interact. energy: -0.143 local terms energy: -240.215179 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -686.605958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.605958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.341090 (E_RNA) where: Base-Base interactions energy: -475.394 where: short stacking energy: -201.474 Base-Backbone interact. energy: -0.623 local terms energy: -213.324796 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -56.801 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -677.178246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.178246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.671674 (E_RNA) where: Base-Base interactions energy: -456.882 where: short stacking energy: -213.179 Base-Backbone interact. energy: -2.294 local terms energy: -221.495236 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -642.944568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.944568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.260984 (E_RNA) where: Base-Base interactions energy: -447.603 where: short stacking energy: -181.322 Base-Backbone interact. energy: 0.947 local terms energy: -198.604949 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -612.672534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.672534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.149062 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -178.641 Base-Backbone interact. energy: -0.762 local terms energy: -201.987883 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -621.461150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.461150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.268428 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -182.312 Base-Backbone interact. energy: 0.473 local terms energy: -199.334432 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -528.714995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.714995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.190504 (E_RNA) where: Base-Base interactions energy: -370.125 where: short stacking energy: -138.937 Base-Backbone interact. energy: 1.780 local terms energy: -161.845022 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -530.993775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.993775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.906838 (E_RNA) where: Base-Base interactions energy: -363.792 where: short stacking energy: -143.485 Base-Backbone interact. energy: 0.776 local terms energy: -173.890553 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -535.753885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.753885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976035 (E_RNA) where: Base-Base interactions energy: -371.681 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.713 local terms energy: -164.581698 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -765.827299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.827299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.438349 (E_RNA) where: Base-Base interactions energy: -524.930 where: short stacking energy: -209.131 Base-Backbone interact. energy: -0.746 local terms energy: -241.762907 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -61.479 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -737.076165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.076165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.273924 (E_RNA) where: Base-Base interactions energy: -482.903 where: short stacking energy: -203.773 Base-Backbone interact. energy: -1.625 local terms energy: -254.745629 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -713.816736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.816736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.177862 (E_RNA) where: Base-Base interactions energy: -486.193 where: short stacking energy: -213.075 Base-Backbone interact. energy: -1.264 local terms energy: -228.720768 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -687.581976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.581976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.550375 (E_RNA) where: Base-Base interactions energy: -483.949 where: short stacking energy: -193.466 Base-Backbone interact. energy: -1.919 local terms energy: -203.682237 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -53.466 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -632.469743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.469743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.282340 (E_RNA) where: Base-Base interactions energy: -442.534 where: short stacking energy: -173.414 Base-Backbone interact. energy: 1.225 local terms energy: -192.973594 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -630.108832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.108832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.849109 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -176.430 Base-Backbone interact. energy: 3.460 local terms energy: -209.784671 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -57.019 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -597.291758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.291758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.183861 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.962 local terms energy: -210.033898 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -532.434787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.434787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.047641 (E_RNA) where: Base-Base interactions energy: -361.222 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.369 local terms energy: -174.456636 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -513.800288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.800288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.196555 (E_RNA) where: Base-Base interactions energy: -348.397 where: short stacking energy: -140.721 Base-Backbone interact. energy: -1.192 local terms energy: -169.607486 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -529.347810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.347810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.695322 (E_RNA) where: Base-Base interactions energy: -363.407 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.668 local terms energy: -169.620274 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 4.348 (S_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: 110 Temperature: 0.900000 Total energy: -770.057653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.057653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.151353 (E_RNA) where: Base-Base interactions energy: -534.621 where: short stacking energy: -209.752 Base-Backbone interact. energy: -0.068 local terms energy: -238.462070 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: 3.094 (S_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: 110 Temperature: 0.950000 Total energy: -726.122068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.122068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.803605 (E_RNA) where: Base-Base interactions energy: -499.753 where: short stacking energy: -221.632 Base-Backbone interact. energy: -0.432 local terms energy: -228.618470 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -60.181 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -711.625433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.625433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.826681 (E_RNA) where: Base-Base interactions energy: -499.605 where: short stacking energy: -207.341 Base-Backbone interact. energy: -0.281 local terms energy: -213.940808 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -688.860759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.860759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.204022 (E_RNA) where: Base-Base interactions energy: -474.292 where: short stacking energy: -194.617 Base-Backbone interact. energy: -1.880 local terms energy: -215.031871 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -637.310249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.310249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.099786 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -185.757 Base-Backbone interact. energy: -0.214 local terms energy: -203.910472 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -617.296881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.296881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.052978 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -158.048 Base-Backbone interact. energy: -1.862 local terms energy: -203.467782 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 2.756 (S_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: 110 Temperature: 1.200000 Total energy: -590.871711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.871711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755447 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.385 local terms energy: -193.188619 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 2.884 (S_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: 110 Temperature: 1.250000 Total energy: -548.122930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.122930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.191672 (E_RNA) where: Base-Base interactions energy: -372.570 where: short stacking energy: -148.120 Base-Backbone interact. energy: -0.511 local terms energy: -178.110397 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -540.371598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.371598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.407933 (E_RNA) where: Base-Base interactions energy: -359.615 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.750 local terms energy: -184.043035 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -511.172919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.172919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.714811 (E_RNA) where: Base-Base interactions energy: -350.387 where: short stacking energy: -139.337 Base-Backbone interact. energy: 2.474 local terms energy: -166.802338 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -753.131110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.131110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.632774 (E_RNA) where: Base-Base interactions energy: -525.929 where: short stacking energy: -217.582 Base-Backbone interact. energy: -0.941 local terms energy: -227.762056 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -735.939182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.939182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.182032 (E_RNA) where: Base-Base interactions energy: -512.666 where: short stacking energy: -218.568 Base-Backbone interact. energy: -1.338 local terms energy: -224.178541 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -712.108365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.108365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.549367 (E_RNA) where: Base-Base interactions energy: -493.264 where: short stacking energy: -198.735 Base-Backbone interact. energy: -0.555 local terms energy: -219.729596 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -59.421 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -692.406654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.406654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.932072 (E_RNA) where: Base-Base interactions energy: -467.629 where: short stacking energy: -198.517 Base-Backbone interact. energy: -2.180 local terms energy: -225.123329 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -683.516920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.516920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.826157 (E_RNA) where: Base-Base interactions energy: -469.495 where: short stacking energy: -204.570 Base-Backbone interact. energy: -1.327 local terms energy: -214.004061 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -607.424996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.424996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.062468 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -168.363 Base-Backbone interact. energy: 0.531 local terms energy: -209.940487 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -625.938084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.938084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.335083 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -173.746 Base-Backbone interact. energy: -2.086 local terms energy: -187.901255 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -540.391940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.391940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.073171 (E_RNA) where: Base-Base interactions energy: -360.477 where: short stacking energy: -138.519 Base-Backbone interact. energy: -1.254 local terms energy: -181.342017 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 2.681 (S_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: 111 Temperature: 1.300000 Total energy: -550.251585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.251585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776474 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -151.312 Base-Backbone interact. energy: -1.926 local terms energy: -165.868185 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -484.929197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.929197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.984565 (E_RNA) where: Base-Base interactions energy: -334.991 where: short stacking energy: -136.504 Base-Backbone interact. energy: -0.162 local terms energy: -153.831911 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -746.336938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.336938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.522735 (E_RNA) where: Base-Base interactions energy: -511.993 where: short stacking energy: -215.689 Base-Backbone interact. energy: 2.036 local terms energy: -238.565994 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -742.973001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.973001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.839418 (E_RNA) where: Base-Base interactions energy: -498.771 where: short stacking energy: -215.879 Base-Backbone interact. energy: -2.566 local terms energy: -244.502197 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -62.415 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -701.381208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.381208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.852672 (E_RNA) where: Base-Base interactions energy: -484.348 where: short stacking energy: -187.854 Base-Backbone interact. energy: -1.131 local terms energy: -217.373420 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -683.584156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.584156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.196592 (E_RNA) where: Base-Base interactions energy: -473.330 where: short stacking energy: -209.923 Base-Backbone interact. energy: -0.838 local terms energy: -212.028637 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. 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: -651.952908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.952908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.836931 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -197.970 Base-Backbone interact. energy: 0.408 local terms energy: -209.852009 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -53.635 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -612.265611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.265611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.702353 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -165.216 Base-Backbone interact. energy: 0.432 local terms energy: -195.427976 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -594.111955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.111215 (E_RNA) where: Base-Base interactions energy: -390.435 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.439 local terms energy: -205.237048 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -556.613111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.613111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.289441 (E_RNA) where: Base-Base interactions energy: -371.602 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.138 local terms energy: -187.549571 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 2.676 (S_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: 112 Temperature: 1.300000 Total energy: -546.568267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.568267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940595 (E_RNA) where: Base-Base interactions energy: -373.903 where: short stacking energy: -146.095 Base-Backbone interact. energy: 2.292 local terms energy: -177.329882 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -505.592026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.592026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.200402 (E_RNA) where: Base-Base interactions energy: -337.967 where: short stacking energy: -145.921 Base-Backbone interact. energy: -1.054 local terms energy: -172.179148 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -761.434542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.434542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.705352 (E_RNA) where: Base-Base interactions energy: -537.631 where: short stacking energy: -222.965 Base-Backbone interact. energy: -1.563 local terms energy: -225.511338 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -730.409232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.409232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.287483 (E_RNA) where: Base-Base interactions energy: -505.321 where: short stacking energy: -216.453 Base-Backbone interact. energy: 0.735 local terms energy: -228.700931 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -700.124117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.124117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.888535 (E_RNA) where: Base-Base interactions energy: -488.702 where: short stacking energy: -195.679 Base-Backbone interact. energy: -0.692 local terms energy: -212.494699 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -55.232 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -666.906137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.906137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.885613 (E_RNA) where: Base-Base interactions energy: -464.963 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.878 local terms energy: -204.044229 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. 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: -645.366131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.366131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.017586 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -175.366 Base-Backbone interact. energy: 0.094 local terms energy: -203.094147 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -625.225620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.225620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.431614 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -184.774 Base-Backbone interact. energy: 0.793 local terms energy: -196.927206 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -615.429767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.429767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.882863 (E_RNA) where: Base-Base interactions energy: -416.666 where: short stacking energy: -174.230 Base-Backbone interact. energy: 0.066 local terms energy: -200.282800 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -573.016207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.016207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.160550 (E_RNA) where: Base-Base interactions energy: -381.950 where: short stacking energy: -154.109 Base-Backbone interact. energy: -1.393 local terms energy: -191.817653 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -539.942787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.942787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.465296 (E_RNA) where: Base-Base interactions energy: -382.681 where: short stacking energy: -144.966 Base-Backbone interact. energy: -0.873 local terms energy: -158.911948 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -509.621376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.621376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.977504 (E_RNA) where: Base-Base interactions energy: -354.703 where: short stacking energy: -130.109 Base-Backbone interact. energy: -0.674 local terms energy: -154.600331 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -751.202301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.202301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.772061 (E_RNA) where: Base-Base interactions energy: -526.957 where: short stacking energy: -214.048 Base-Backbone interact. energy: -0.759 local terms energy: -226.056630 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -727.875962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.875962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.120735 (E_RNA) where: Base-Base interactions energy: -488.619 where: short stacking energy: -209.078 Base-Backbone interact. energy: -0.428 local terms energy: -241.073596 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -64.300 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -714.403098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.403098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.516618 (E_RNA) where: Base-Base interactions energy: -476.506 where: short stacking energy: -197.868 Base-Backbone interact. energy: -0.953 local terms energy: -241.057982 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -56.141 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -698.344128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.344128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.995382 (E_RNA) where: Base-Base interactions energy: -471.782 where: short stacking energy: -188.474 Base-Backbone interact. energy: -1.481 local terms energy: -227.732726 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -646.095726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.095726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.320683 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -185.111 Base-Backbone interact. energy: -0.559 local terms energy: -218.742784 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -645.931240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.931240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.978771 (E_RNA) where: Base-Base interactions energy: -448.689 where: short stacking energy: -192.109 Base-Backbone interact. energy: -0.833 local terms energy: -198.456557 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -621.168607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.168607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.790164 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -167.273 Base-Backbone interact. energy: 1.424 local terms energy: -204.986578 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -548.276104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.276104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.644876 (E_RNA) where: Base-Base interactions energy: -366.997 where: short stacking energy: -157.256 Base-Backbone interact. energy: -1.681 local terms energy: -189.966975 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 10.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -544.683732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.683732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.924529 (E_RNA) where: Base-Base interactions energy: -374.234 where: short stacking energy: -148.736 Base-Backbone interact. energy: -1.173 local terms energy: -170.517399 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -543.798373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.798373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.621657 (E_RNA) where: Base-Base interactions energy: -366.916 where: short stacking energy: -150.748 Base-Backbone interact. energy: 3.235 local terms energy: -182.940646 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -751.772192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.772192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.083952 (E_RNA) where: Base-Base interactions energy: -526.245 where: short stacking energy: -208.876 Base-Backbone interact. energy: -2.180 local terms energy: -225.659142 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -741.784553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.784553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.643776 (E_RNA) where: Base-Base interactions energy: -507.663 where: short stacking energy: -208.333 Base-Backbone interact. energy: -1.257 local terms energy: -234.723582 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -709.370640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.370640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.203442 (E_RNA) where: Base-Base interactions energy: -486.755 where: short stacking energy: -198.874 Base-Backbone interact. energy: 1.494 local terms energy: -226.941760 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -689.185614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.185614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.006579 (E_RNA) where: Base-Base interactions energy: -485.066 where: short stacking energy: -199.708 Base-Backbone interact. energy: 7.610 local terms energy: -214.549708 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -629.447222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.447222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.109540 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -184.626 Base-Backbone interact. energy: -0.959 local terms energy: -214.035722 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -55.086 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -628.943199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.943199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.844505 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -194.069 Base-Backbone interact. energy: -0.900 local terms energy: -208.515153 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -603.829774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.286768 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -181.521 Base-Backbone interact. energy: -0.559 local terms energy: -178.642945 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -551.969468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.969468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.508741 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -148.541 Base-Backbone interact. energy: -1.243 local terms energy: -163.625255 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -527.732598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.732598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.738607 (E_RNA) where: Base-Base interactions energy: -371.476 where: short stacking energy: -137.474 Base-Backbone interact. energy: 2.639 local terms energy: -161.901333 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -506.252250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.252250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.867282 (E_RNA) where: Base-Base interactions energy: -343.049 where: short stacking energy: -135.880 Base-Backbone interact. energy: 1.329 local terms energy: -170.147426 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -747.670491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.670491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.431818 (E_RNA) where: Base-Base interactions energy: -509.008 where: short stacking energy: -216.914 Base-Backbone interact. energy: 1.966 local terms energy: -243.389830 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -750.000823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.000823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.701782 (E_RNA) where: Base-Base interactions energy: -518.789 where: short stacking energy: -212.089 Base-Backbone interact. energy: -1.101 local terms energy: -231.811226 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -64.617 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -723.512896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.512896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.714350 (E_RNA) where: Base-Base interactions energy: -487.945 where: short stacking energy: -200.030 Base-Backbone interact. energy: -2.526 local terms energy: -235.243481 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -674.970347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.970347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.354902 (E_RNA) where: Base-Base interactions energy: -452.863 where: short stacking energy: -183.440 Base-Backbone interact. energy: -2.428 local terms energy: -222.064004 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -658.197544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.197544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.789755 (E_RNA) where: Base-Base interactions energy: -447.543 where: short stacking energy: -193.606 Base-Backbone interact. energy: -0.914 local terms energy: -211.332224 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -624.584030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.584030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.665710 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.571 local terms energy: -210.021656 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -604.999212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.999212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.121133 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -179.303 Base-Backbone interact. energy: 2.493 local terms energy: -178.532465 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -604.897069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.897069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.722721 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -167.906 Base-Backbone interact. energy: 5.290 local terms energy: -206.490701 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -534.589942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.589942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.047002 (E_RNA) where: Base-Base interactions energy: -352.894 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.188 local terms energy: -183.965167 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -539.272345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.272345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.863094 (E_RNA) where: Base-Base interactions energy: -391.686 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.816 local terms energy: -149.361581 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -738.330304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.330304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.967888 (E_RNA) where: Base-Base interactions energy: -503.149 where: short stacking energy: -205.402 Base-Backbone interact. energy: -2.420 local terms energy: -235.399105 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -60.295 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -723.695670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.695670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.808293 (E_RNA) where: Base-Base interactions energy: -502.202 where: short stacking energy: -206.268 Base-Backbone interact. energy: -2.038 local terms energy: -221.568121 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -56.345 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -717.882137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.882137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.905344 (E_RNA) where: Base-Base interactions energy: -490.722 where: short stacking energy: -200.919 Base-Backbone interact. energy: -0.174 local terms energy: -229.009294 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -669.753585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.753585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.587449 (E_RNA) where: Base-Base interactions energy: -467.941 where: short stacking energy: -184.208 Base-Backbone interact. energy: -0.409 local terms energy: -204.237872 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -670.409005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.409005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.388928 (E_RNA) where: Base-Base interactions energy: -452.082 where: short stacking energy: -191.294 Base-Backbone interact. energy: -0.600 local terms energy: -219.707128 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -54.017 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -608.086047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.086047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.902513 (E_RNA) where: Base-Base interactions energy: -410.647 where: short stacking energy: -170.985 Base-Backbone interact. energy: -1.739 local terms energy: -198.516760 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -590.474006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.474006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.189843 (E_RNA) where: Base-Base interactions energy: -396.824 where: short stacking energy: -149.513 Base-Backbone interact. energy: 0.779 local terms energy: -196.143933 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 1.716 (S_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: 117 Temperature: 1.250000 Total energy: -549.298686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.298686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.834927 (E_RNA) where: Base-Base interactions energy: -376.054 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.540 local terms energy: -175.240095 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -575.168178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.168178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497798 (E_RNA) where: Base-Base interactions energy: -401.844 where: short stacking energy: -158.616 Base-Backbone interact. energy: 0.535 local terms energy: -176.189111 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -507.994880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.994880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.390761 (E_RNA) where: Base-Base interactions energy: -350.070 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.068 local terms energy: -161.252550 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -738.870062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.870062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.150903 (E_RNA) where: Base-Base interactions energy: -504.249 where: short stacking energy: -211.478 Base-Backbone interact. energy: 0.671 local terms energy: -237.572970 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -725.756942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.756942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.585108 (E_RNA) where: Base-Base interactions energy: -510.177 where: short stacking energy: -207.164 Base-Backbone interact. energy: -1.859 local terms energy: -216.549504 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -58.715 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -687.770976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.770976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.182185 (E_RNA) where: Base-Base interactions energy: -464.493 where: short stacking energy: -205.087 Base-Backbone interact. energy: -2.310 local terms energy: -222.379690 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -57.490 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -699.963557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.963557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.775962 (E_RNA) where: Base-Base interactions energy: -475.467 where: short stacking energy: -190.875 Base-Backbone interact. energy: 1.754 local terms energy: -228.063201 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -656.443012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.443012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.642422 (E_RNA) where: Base-Base interactions energy: -449.327 where: short stacking energy: -175.867 Base-Backbone interact. energy: -0.242 local terms energy: -209.073893 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -608.395981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.395981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.343059 (E_RNA) where: Base-Base interactions energy: -429.261 where: short stacking energy: -178.344 Base-Backbone interact. energy: -1.383 local terms energy: -180.698509 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -577.306474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.306474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.310447 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -171.311 Base-Backbone interact. energy: 1.948 local terms energy: -187.060268 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -573.756223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.756223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.511414 (E_RNA) where: Base-Base interactions energy: -399.955 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.614 local terms energy: -174.942808 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -556.395945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.395945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445372 (E_RNA) where: Base-Base interactions energy: -373.256 where: short stacking energy: -158.831 Base-Backbone interact. energy: 0.442 local terms energy: -185.631473 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -533.922053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.922053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.892385 (E_RNA) where: Base-Base interactions energy: -370.991 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.860 local terms energy: -164.041419 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -732.112968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.112968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.042424 (E_RNA) where: Base-Base interactions energy: -493.556 where: short stacking energy: -213.858 Base-Backbone interact. energy: -0.353 local terms energy: -240.133452 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -723.357594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.357594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.371292 (E_RNA) where: Base-Base interactions energy: -492.933 where: short stacking energy: -205.308 Base-Backbone interact. energy: -0.615 local terms energy: -232.822694 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 3.014 (S_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: 119 Temperature: 1.000000 Total energy: -680.242000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.242000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.099028 (E_RNA) where: Base-Base interactions energy: -473.586 where: short stacking energy: -181.955 Base-Backbone interact. energy: -0.723 local terms energy: -208.790012 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 2.857 (S_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: 119 Temperature: 1.050000 Total energy: -686.732009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.732009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.535326 (E_RNA) where: Base-Base interactions energy: -479.920 where: short stacking energy: -211.395 Base-Backbone interact. energy: 0.932 local terms energy: -210.547369 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -644.281927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.281927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.213899 (E_RNA) where: Base-Base interactions energy: -440.206 where: short stacking energy: -175.493 Base-Backbone interact. energy: 1.655 local terms energy: -208.663575 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -639.580374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.580374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.422841 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -185.909 Base-Backbone interact. energy: -1.861 local terms energy: -202.844594 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 2.842 (S_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: 119 Temperature: 1.200000 Total energy: -587.166567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.166567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869808 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -157.038 Base-Backbone interact. energy: -1.520 local terms energy: -187.488425 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -587.820197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.341536 (E_RNA) where: Base-Base interactions energy: -394.350 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.623 local terms energy: -195.368180 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -534.418692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.418692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.641921 (E_RNA) where: Base-Base interactions energy: -355.296 where: short stacking energy: -149.658 Base-Backbone interact. energy: 2.954 local terms energy: -186.300623 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -550.069348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.069348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860761 (E_RNA) where: Base-Base interactions energy: -378.320 where: short stacking energy: -145.386 Base-Backbone interact. energy: -1.244 local terms energy: -173.296698 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -737.653360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.653360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.736562 (E_RNA) where: Base-Base interactions energy: -498.866 where: short stacking energy: -220.093 Base-Backbone interact. energy: -0.328 local terms energy: -240.541693 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -65.064 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -725.687519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.687519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.633234 (E_RNA) where: Base-Base interactions energy: -515.596 where: short stacking energy: -205.418 Base-Backbone interact. energy: -3.101 local terms energy: -208.936123 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -56.530 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -722.889562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.889562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.839815 (E_RNA) where: Base-Base interactions energy: -500.083 where: short stacking energy: -206.248 Base-Backbone interact. energy: 0.010 local terms energy: -224.767230 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -687.643580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.643580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.297085 (E_RNA) where: Base-Base interactions energy: -470.094 where: short stacking energy: -198.843 Base-Backbone interact. energy: -0.265 local terms energy: -218.938259 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -641.791456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.791456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.492165 (E_RNA) where: Base-Base interactions energy: -435.781 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.596 local terms energy: -208.115552 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -637.001490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.001490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.688362 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.613 local terms energy: -206.046607 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -614.172361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.172361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.270790 (E_RNA) where: Base-Base interactions energy: -409.351 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.665 local terms energy: -206.254487 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -561.960581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.960581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.700545 (E_RNA) where: Base-Base interactions energy: -366.968 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.251 local terms energy: -199.480824 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -530.680192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.680192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.293021 (E_RNA) where: Base-Base interactions energy: -350.174 where: short stacking energy: -147.692 Base-Backbone interact. energy: -1.096 local terms energy: -183.022969 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -547.808558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.808558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.405874 (E_RNA) where: Base-Base interactions energy: -366.281 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.696 local terms energy: -181.428207 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -752.811426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.811426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.575406 (E_RNA) where: Base-Base interactions energy: -507.459 where: short stacking energy: -207.648 Base-Backbone interact. energy: -2.278 local terms energy: -244.838488 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -734.120841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.120841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.067791 (E_RNA) where: Base-Base interactions energy: -502.610 where: short stacking energy: -202.669 Base-Backbone interact. energy: 0.574 local terms energy: -234.032508 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -714.137942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.137942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.814996 (E_RNA) where: Base-Base interactions energy: -496.393 where: short stacking energy: -207.901 Base-Backbone interact. energy: -0.816 local terms energy: -219.606077 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -59.566 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -682.374840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.374840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.577153 (E_RNA) where: Base-Base interactions energy: -469.441 where: short stacking energy: -203.503 Base-Backbone interact. energy: 0.176 local terms energy: -216.312087 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -673.867074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.867074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.520088 (E_RNA) where: Base-Base interactions energy: -456.070 where: short stacking energy: -189.105 Base-Backbone interact. energy: 0.183 local terms energy: -220.633106 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -62.011 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -639.409663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.409663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.948077 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -185.016 Base-Backbone interact. energy: -0.751 local terms energy: -209.797087 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -605.135598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.135598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.567694 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.033 local terms energy: -205.407674 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -518.454650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.787880 (E_RNA) where: Base-Base interactions energy: -336.605 where: short stacking energy: -138.260 Base-Backbone interact. energy: -0.159 local terms energy: -183.023710 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -554.951663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.951663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.142161 (E_RNA) where: Base-Base interactions energy: -379.330 where: short stacking energy: -155.365 Base-Backbone interact. energy: 0.048 local terms energy: -179.860207 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -515.077962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.077962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.195926 (E_RNA) where: Base-Base interactions energy: -355.331 where: short stacking energy: -139.474 Base-Backbone interact. energy: -0.698 local terms energy: -163.166776 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -748.389028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.389028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.932984 (E_RNA) where: Base-Base interactions energy: -528.470 where: short stacking energy: -208.769 Base-Backbone interact. energy: 0.994 local terms energy: -223.457440 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -717.754573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.754573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.216149 (E_RNA) where: Base-Base interactions energy: -483.035 where: short stacking energy: -203.432 Base-Backbone interact. energy: -1.049 local terms energy: -235.131883 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -61.037 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -683.694927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.694927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.545070 (E_RNA) where: Base-Base interactions energy: -478.701 where: short stacking energy: -192.506 Base-Backbone interact. energy: 1.157 local terms energy: -208.001546 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -686.550867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.550867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.844031 (E_RNA) where: Base-Base interactions energy: -462.919 where: short stacking energy: -188.316 Base-Backbone interact. energy: -0.296 local terms energy: -226.629486 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -645.810024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.810024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.354485 (E_RNA) where: Base-Base interactions energy: -449.007 where: short stacking energy: -181.199 Base-Backbone interact. energy: -0.950 local terms energy: -198.397250 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -625.305947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.305947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.526206 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -171.472 Base-Backbone interact. energy: -1.051 local terms energy: -197.502119 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -604.008341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.008341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051937 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -177.882 Base-Backbone interact. energy: -1.306 local terms energy: -191.224454 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -511.022600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.022600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.801403 (E_RNA) where: Base-Base interactions energy: -349.457 where: short stacking energy: -139.431 Base-Backbone interact. energy: 1.735 local terms energy: -166.079827 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -542.764103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.764103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.420423 (E_RNA) where: Base-Base interactions energy: -379.826 where: short stacking energy: -148.170 Base-Backbone interact. energy: 1.104 local terms energy: -167.698254 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -570.596941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.596941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.963688 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -153.876 Base-Backbone interact. energy: -1.063 local terms energy: -188.293312 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -744.801653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.801653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.660229 (E_RNA) where: Base-Base interactions energy: -510.976 where: short stacking energy: -213.352 Base-Backbone interact. energy: -1.886 local terms energy: -234.797248 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -748.750055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.750055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.591984 (E_RNA) where: Base-Base interactions energy: -499.666 where: short stacking energy: -226.680 Base-Backbone interact. energy: -1.480 local terms energy: -249.446139 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -65.614 Dist. restrs. and SS energy: 1.842 (S_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: 123 Temperature: 1.000000 Total energy: -669.015781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.015781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.539640 (E_RNA) where: Base-Base interactions energy: -441.650 where: short stacking energy: -166.083 Base-Backbone interact. energy: -1.012 local terms energy: -228.877607 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -684.064062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.064062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.812371 (E_RNA) where: Base-Base interactions energy: -455.384 where: short stacking energy: -206.256 Base-Backbone interact. energy: -0.744 local terms energy: -229.684349 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -60.090 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -673.371316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.371316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.677003 (E_RNA) where: Base-Base interactions energy: -447.797 where: short stacking energy: -202.269 Base-Backbone interact. energy: -0.948 local terms energy: -226.931926 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -642.537617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.537617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.046838 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -187.647 Base-Backbone interact. energy: -0.961 local terms energy: -207.206939 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -614.933833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.933833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.983986 (E_RNA) where: Base-Base interactions energy: -410.105 where: short stacking energy: -165.473 Base-Backbone interact. energy: -1.270 local terms energy: -205.609393 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -560.978697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.978697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.922652 (E_RNA) where: Base-Base interactions energy: -380.826 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.628 local terms energy: -180.468773 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -539.958686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.958686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.850349 (E_RNA) where: Base-Base interactions energy: -370.097 where: short stacking energy: -149.630 Base-Backbone interact. energy: 0.807 local terms energy: -172.560393 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -537.490405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.490405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.510852 (E_RNA) where: Base-Base interactions energy: -371.660 where: short stacking energy: -142.262 Base-Backbone interact. energy: -2.718 local terms energy: -165.133206 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -751.808788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.808788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.116666 (E_RNA) where: Base-Base interactions energy: -527.305 where: short stacking energy: -212.736 Base-Backbone interact. energy: 0.038 local terms energy: -226.849135 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -56.850 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -727.795322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.795322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.470625 (E_RNA) where: Base-Base interactions energy: -488.547 where: short stacking energy: -209.508 Base-Backbone interact. energy: -0.391 local terms energy: -240.532857 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -697.294924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.294924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.811630 (E_RNA) where: Base-Base interactions energy: -471.487 where: short stacking energy: -199.446 Base-Backbone interact. energy: -0.279 local terms energy: -228.045169 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -57.005 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -685.434527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.434527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.847522 (E_RNA) where: Base-Base interactions energy: -474.922 where: short stacking energy: -198.727 Base-Backbone interact. energy: -0.742 local terms energy: -212.183448 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -668.374115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.374115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.498503 (E_RNA) where: Base-Base interactions energy: -468.692 where: short stacking energy: -188.390 Base-Backbone interact. energy: 1.740 local terms energy: -204.545902 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -634.645063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.645063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.996520 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -172.134 Base-Backbone interact. energy: -0.625 local terms energy: -207.034394 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -611.013123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.013123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.698603 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -167.143 Base-Backbone interact. energy: -2.358 local terms energy: -203.243812 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -564.395709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.395709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636825 (E_RNA) where: Base-Base interactions energy: -377.742 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.630 local terms energy: -189.264707 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -559.304407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.304407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.223469 (E_RNA) where: Base-Base interactions energy: -390.745 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.083 local terms energy: -171.395436 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -524.001826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.001826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.039934 (E_RNA) where: Base-Base interactions energy: -353.125 where: short stacking energy: -143.523 Base-Backbone interact. energy: -1.691 local terms energy: -171.223929 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -751.661282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.661282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.542518 (E_RNA) where: Base-Base interactions energy: -516.778 where: short stacking energy: -208.997 Base-Backbone interact. energy: -2.054 local terms energy: -235.710267 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -59.434 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -703.574257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.574257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.985421 (E_RNA) where: Base-Base interactions energy: -474.171 where: short stacking energy: -206.097 Base-Backbone interact. energy: 1.031 local terms energy: -232.845160 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -710.672437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.672437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.578361 (E_RNA) where: Base-Base interactions energy: -496.563 where: short stacking energy: -221.919 Base-Backbone interact. energy: -0.352 local terms energy: -215.663660 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -673.495772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.495772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.287196 (E_RNA) where: Base-Base interactions energy: -464.130 where: short stacking energy: -198.600 Base-Backbone interact. energy: 2.753 local terms energy: -214.910099 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -656.527520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.527520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.301679 (E_RNA) where: Base-Base interactions energy: -452.716 where: short stacking energy: -181.075 Base-Backbone interact. energy: -0.212 local terms energy: -205.374351 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -637.731483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.731483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.475474 (E_RNA) where: Base-Base interactions energy: -438.762 where: short stacking energy: -180.933 Base-Backbone interact. energy: -0.626 local terms energy: -200.087280 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -620.699701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.699701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.976999 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -176.167 Base-Backbone interact. energy: 1.356 local terms energy: -190.750356 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -575.565673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.565673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.839302 (E_RNA) where: Base-Base interactions energy: -393.922 where: short stacking energy: -159.834 Base-Backbone interact. energy: 0.412 local terms energy: -184.329609 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 2.274 (S_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: 125 Temperature: 1.300000 Total energy: -533.153456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.153456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853493 (E_RNA) where: Base-Base interactions energy: -362.308 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.360 local terms energy: -172.184979 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -535.166192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.166192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.722013 (E_RNA) where: Base-Base interactions energy: -354.973 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.255 local terms energy: -180.494512 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -750.532266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.532266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.216033 (E_RNA) where: Base-Base interactions energy: -513.185 where: short stacking energy: -200.159 Base-Backbone interact. energy: -1.162 local terms energy: -237.869131 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -710.407777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.407777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.862455 (E_RNA) where: Base-Base interactions energy: -473.383 where: short stacking energy: -206.965 Base-Backbone interact. energy: -1.008 local terms energy: -238.471540 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -701.634588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.634588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.085240 (E_RNA) where: Base-Base interactions energy: -464.287 where: short stacking energy: -178.277 Base-Backbone interact. energy: -1.260 local terms energy: -238.538022 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -692.656389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.656389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.374860 (E_RNA) where: Base-Base interactions energy: -465.677 where: short stacking energy: -197.089 Base-Backbone interact. energy: -1.496 local terms energy: -228.201749 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -639.646093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.646093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.977982 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -172.145 Base-Backbone interact. energy: 0.226 local terms energy: -206.182191 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -603.108454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.108454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.172295 (E_RNA) where: Base-Base interactions energy: -400.260 where: short stacking energy: -159.923 Base-Backbone interact. energy: -1.019 local terms energy: -203.892659 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -609.973542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.973542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.260467 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -167.172 Base-Backbone interact. energy: 2.632 local terms energy: -215.816024 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -594.525704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.525704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737450 (E_RNA) where: Base-Base interactions energy: -395.304 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.368 local terms energy: -201.065955 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -564.661024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278356 (E_RNA) where: Base-Base interactions energy: -376.916 where: short stacking energy: -157.445 Base-Backbone interact. energy: -1.005 local terms energy: -189.357664 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -508.746385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.746385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.535021 (E_RNA) where: Base-Base interactions energy: -330.642 where: short stacking energy: -136.333 Base-Backbone interact. energy: -0.256 local terms energy: -180.637095 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -753.926038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.926038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.089699 (E_RNA) where: Base-Base interactions energy: -510.177 where: short stacking energy: -214.895 Base-Backbone interact. energy: -0.891 local terms energy: -245.021410 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -60.809 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -740.442354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.442354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.966109 (E_RNA) where: Base-Base interactions energy: -507.010 where: short stacking energy: -217.513 Base-Backbone interact. energy: 1.510 local terms energy: -237.466362 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -710.838544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.838544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.035358 (E_RNA) where: Base-Base interactions energy: -479.580 where: short stacking energy: -201.247 Base-Backbone interact. energy: 0.049 local terms energy: -233.505086 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -705.562011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.562011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.883573 (E_RNA) where: Base-Base interactions energy: -484.470 where: short stacking energy: -198.976 Base-Backbone interact. energy: -0.970 local terms energy: -222.443961 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -636.372429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.372429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.557660 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -186.067 Base-Backbone interact. energy: -0.940 local terms energy: -215.513186 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -618.778823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.778823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.312764 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -177.473 Base-Backbone interact. energy: -2.222 local terms energy: -205.523727 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -605.910821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.910821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953529 (E_RNA) where: Base-Base interactions energy: -418.064 where: short stacking energy: -171.146 Base-Backbone interact. energy: 0.200 local terms energy: -191.090166 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -588.040186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.040186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385567 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -158.309 Base-Backbone interact. energy: 0.310 local terms energy: -200.100394 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -542.041549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.041549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.348905 (E_RNA) where: Base-Base interactions energy: -363.093 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.223 local terms energy: -181.032731 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -521.013753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.013753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.090611 (E_RNA) where: Base-Base interactions energy: -341.838 where: short stacking energy: -131.564 Base-Backbone interact. energy: -1.420 local terms energy: -180.832693 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -765.807505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.807505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.401460 (E_RNA) where: Base-Base interactions energy: -534.560 where: short stacking energy: -221.031 Base-Backbone interact. energy: -0.432 local terms energy: -232.409247 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -710.495958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.495958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.513203 (E_RNA) where: Base-Base interactions energy: -480.687 where: short stacking energy: -210.476 Base-Backbone interact. energy: -0.511 local terms energy: -231.315137 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -55.880 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -706.039536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.039536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.213134 (E_RNA) where: Base-Base interactions energy: -490.713 where: short stacking energy: -202.296 Base-Backbone interact. energy: 1.104 local terms energy: -219.604342 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -703.323077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.323077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.635783 (E_RNA) where: Base-Base interactions energy: -479.972 where: short stacking energy: -196.996 Base-Backbone interact. energy: -1.755 local terms energy: -223.908708 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -59.224 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -633.561751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.561751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.517834 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -180.268 Base-Backbone interact. energy: 1.525 local terms energy: -203.813140 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -616.229842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.229842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.590720 (E_RNA) where: Base-Base interactions energy: -409.975 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.290 local terms energy: -208.326101 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -586.161860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886408 (E_RNA) where: Base-Base interactions energy: -404.031 where: short stacking energy: -162.012 Base-Backbone interact. energy: -1.425 local terms energy: -186.429576 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -564.172117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.172117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.791142 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -164.323 Base-Backbone interact. energy: 0.227 local terms energy: -175.158212 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -543.885893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187020 (E_RNA) where: Base-Base interactions energy: -356.706 where: short stacking energy: -146.453 Base-Backbone interact. energy: -1.301 local terms energy: -188.180716 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -507.376366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.376366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.381499 (E_RNA) where: Base-Base interactions energy: -341.078 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.559 local terms energy: -168.745398 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -758.109130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.109130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.594589 (E_RNA) where: Base-Base interactions energy: -514.885 where: short stacking energy: -203.907 Base-Backbone interact. energy: -1.055 local terms energy: -243.654627 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -60.419 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -707.284967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.284967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.426057 (E_RNA) where: Base-Base interactions energy: -485.100 where: short stacking energy: -207.936 Base-Backbone interact. energy: 1.099 local terms energy: -225.425159 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -55.770 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -713.074988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.074988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.876706 (E_RNA) where: Base-Base interactions energy: -482.794 where: short stacking energy: -193.478 Base-Backbone interact. energy: -1.126 local terms energy: -231.956429 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -689.842258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.842258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.216484 (E_RNA) where: Base-Base interactions energy: -474.098 where: short stacking energy: -191.458 Base-Backbone interact. energy: -1.028 local terms energy: -217.090439 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -667.010121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.010121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.190326 (E_RNA) where: Base-Base interactions energy: -458.159 where: short stacking energy: -188.729 Base-Backbone interact. energy: -0.618 local terms energy: -210.413523 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -60.897 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -613.375004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.375004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.521148 (E_RNA) where: Base-Base interactions energy: -412.156 where: short stacking energy: -177.205 Base-Backbone interact. energy: 1.915 local terms energy: -204.279668 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -55.072 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -595.410578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.341298 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -159.494 Base-Backbone interact. energy: -1.137 local terms energy: -196.741738 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -575.304456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.304456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.316874 (E_RNA) where: Base-Base interactions energy: -380.757 where: short stacking energy: -143.790 Base-Backbone interact. energy: 1.192 local terms energy: -197.751967 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -553.370586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.370586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.787085 (E_RNA) where: Base-Base interactions energy: -377.575 where: short stacking energy: -138.934 Base-Backbone interact. energy: -0.519 local terms energy: -178.693641 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -555.384724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.384724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.518054 (E_RNA) where: Base-Base interactions energy: -375.327 where: short stacking energy: -144.884 Base-Backbone interact. energy: 0.107 local terms energy: -182.297666 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -747.669984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.669984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.814988 (E_RNA) where: Base-Base interactions energy: -514.783 where: short stacking energy: -217.174 Base-Backbone interact. energy: 0.339 local terms energy: -235.371386 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -721.463160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.463160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.446668 (E_RNA) where: Base-Base interactions energy: -499.316 where: short stacking energy: -218.138 Base-Backbone interact. energy: -0.469 local terms energy: -223.661741 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -63.013 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -692.826236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.826236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.769155 (E_RNA) where: Base-Base interactions energy: -472.111 where: short stacking energy: -203.638 Base-Backbone interact. energy: -1.626 local terms energy: -222.032058 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -55.401 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -644.722707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.722707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.059383 (E_RNA) where: Base-Base interactions energy: -447.325 where: short stacking energy: -170.150 Base-Backbone interact. energy: 0.878 local terms energy: -200.612178 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -646.318674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.318674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.759780 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -182.663 Base-Backbone interact. energy: -1.345 local terms energy: -210.804076 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -638.695933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.695933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.810584 (E_RNA) where: Base-Base interactions energy: -446.941 where: short stacking energy: -175.040 Base-Backbone interact. energy: 0.115 local terms energy: -193.984942 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -583.953921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.953921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.162282 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.260 local terms energy: -185.252830 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -595.846271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.846271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.501676 (E_RNA) where: Base-Base interactions energy: -408.545 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.922 local terms energy: -189.034840 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 2.655 (S_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: 130 Temperature: 1.300000 Total energy: -525.819678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.819678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.181920 (E_RNA) where: Base-Base interactions energy: -370.244 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.253 local terms energy: -158.685009 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -520.818732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.818732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.287916 (E_RNA) where: Base-Base interactions energy: -365.539 where: short stacking energy: -144.345 Base-Backbone interact. energy: -0.746 local terms energy: -159.002666 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -734.340849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.340849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.016968 (E_RNA) where: Base-Base interactions energy: -498.020 where: short stacking energy: -203.077 Base-Backbone interact. energy: -1.532 local terms energy: -237.465373 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: 2.676 (S_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: 131 Temperature: 0.950000 Total energy: -725.182393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.182393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.532292 (E_RNA) where: Base-Base interactions energy: -499.742 where: short stacking energy: -205.908 Base-Backbone interact. energy: -0.387 local terms energy: -228.402945 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -61.174 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -684.450452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.450452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.431493 (E_RNA) where: Base-Base interactions energy: -456.553 where: short stacking energy: -192.045 Base-Backbone interact. energy: -2.453 local terms energy: -228.425724 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -675.668806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.668806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.421150 (E_RNA) where: Base-Base interactions energy: -459.155 where: short stacking energy: -197.127 Base-Backbone interact. energy: 3.014 local terms energy: -222.280640 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -60.755 Dist. restrs. and SS energy: 2.752 (S_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: 131 Temperature: 1.100000 Total energy: -644.075398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.075398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.378914 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -173.474 Base-Backbone interact. energy: -0.465 local terms energy: -208.427613 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -623.198218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.198218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.050428 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -168.557 Base-Backbone interact. energy: 0.152 local terms energy: -201.801176 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -585.383213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.383213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.794744 (E_RNA) where: Base-Base interactions energy: -398.180 where: short stacking energy: -171.737 Base-Backbone interact. energy: -2.054 local terms energy: -187.560961 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. 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: -572.305062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.434826 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -151.479 Base-Backbone interact. energy: 1.507 local terms energy: -189.917119 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -530.470240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.470240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.699552 (E_RNA) where: Base-Base interactions energy: -348.623 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.587 local terms energy: -185.489150 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -530.860030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.860030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.613057 (E_RNA) where: Base-Base interactions energy: -356.205 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.543 local terms energy: -175.864246 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -729.887146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.887146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.252446 (E_RNA) where: Base-Base interactions energy: -483.390 where: short stacking energy: -210.548 Base-Backbone interact. energy: -0.970 local terms energy: -247.892209 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -727.784552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.784552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.357189 (E_RNA) where: Base-Base interactions energy: -518.570 where: short stacking energy: -211.908 Base-Backbone interact. energy: 2.175 local terms energy: -213.961946 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -712.070980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.070980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.154226 (E_RNA) where: Base-Base interactions energy: -489.085 where: short stacking energy: -192.763 Base-Backbone interact. energy: -2.071 local terms energy: -223.998510 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -688.318845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.318845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.880170 (E_RNA) where: Base-Base interactions energy: -470.405 where: short stacking energy: -194.132 Base-Backbone interact. energy: -2.157 local terms energy: -218.318413 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -645.400408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.400408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.479826 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -181.734 Base-Backbone interact. energy: -0.904 local terms energy: -214.297976 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -636.765645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.765645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.273534 (E_RNA) where: Base-Base interactions energy: -425.144 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.464 local terms energy: -212.665452 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -593.959567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.896183 (E_RNA) where: Base-Base interactions energy: -402.067 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.641 local terms energy: -194.188247 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -579.158857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.158857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.269151 (E_RNA) where: Base-Base interactions energy: -396.333 where: short stacking energy: -164.231 Base-Backbone interact. energy: -1.236 local terms energy: -185.700235 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -534.561106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.561106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.957394 (E_RNA) where: Base-Base interactions energy: -365.179 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.235 local terms energy: -171.543554 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -536.406405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.406405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.532504 (E_RNA) where: Base-Base interactions energy: -361.045 where: short stacking energy: -160.566 Base-Backbone interact. energy: 0.218 local terms energy: -177.705188 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -753.181880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.181880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.475589 (E_RNA) where: Base-Base interactions energy: -515.068 where: short stacking energy: -225.136 Base-Backbone interact. energy: -0.180 local terms energy: -239.228169 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -725.961849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.961849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.374292 (E_RNA) where: Base-Base interactions energy: -505.881 where: short stacking energy: -198.490 Base-Backbone interact. energy: -1.789 local terms energy: -219.704494 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -708.988021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.988021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.834226 (E_RNA) where: Base-Base interactions energy: -481.478 where: short stacking energy: -212.386 Base-Backbone interact. energy: -0.321 local terms energy: -230.035120 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: 2.846 (S_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: 133 Temperature: 1.050000 Total energy: -680.708796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.708796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.047322 (E_RNA) where: Base-Base interactions energy: -459.765 where: short stacking energy: -194.373 Base-Backbone interact. energy: -0.565 local terms energy: -222.717183 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -655.361380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.361380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.832686 (E_RNA) where: Base-Base interactions energy: -444.445 where: short stacking energy: -184.568 Base-Backbone interact. energy: -1.437 local terms energy: -210.951489 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -622.254685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.254685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.845813 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.921 local terms energy: -188.690989 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -633.557111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.557111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.341032 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -192.489 Base-Backbone interact. energy: 0.592 local terms energy: -200.085284 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -59.929 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -606.980699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.785547 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.276 local terms energy: -196.499263 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -507.347574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.347574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.577088 (E_RNA) where: Base-Base interactions energy: -326.915 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.220 local terms energy: -184.442508 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -490.358145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.623838 (E_RNA) where: Base-Base interactions energy: -337.814 where: short stacking energy: -133.058 Base-Backbone interact. energy: 0.771 local terms energy: -155.581223 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -743.309510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.309510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.920173 (E_RNA) where: Base-Base interactions energy: -510.656 where: short stacking energy: -217.278 Base-Backbone interact. energy: 7.725 local terms energy: -242.988978 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -59.633 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -720.225752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.225752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.552471 (E_RNA) where: Base-Base interactions energy: -495.855 where: short stacking energy: -207.172 Base-Backbone interact. energy: -1.873 local terms energy: -224.824020 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -57.794 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -697.969562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.969562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.420035 (E_RNA) where: Base-Base interactions energy: -465.401 where: short stacking energy: -190.072 Base-Backbone interact. energy: -1.497 local terms energy: -234.522661 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -657.684258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.684258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.655869 (E_RNA) where: Base-Base interactions energy: -451.773 where: short stacking energy: -196.272 Base-Backbone interact. energy: 0.062 local terms energy: -207.944902 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -54.197 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -650.507676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.507676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.771693 (E_RNA) where: Base-Base interactions energy: -453.504 where: short stacking energy: -193.003 Base-Backbone interact. energy: 0.498 local terms energy: -199.765561 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -614.439727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.439727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.940784 (E_RNA) where: Base-Base interactions energy: -414.737 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.524 local terms energy: -200.680205 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -609.758687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.758687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.154729 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -160.080 Base-Backbone interact. energy: 0.404 local terms energy: -197.281470 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -587.769224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.769224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501420 (E_RNA) where: Base-Base interactions energy: -402.395 where: short stacking energy: -168.837 Base-Backbone interact. energy: 1.646 local terms energy: -191.751952 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -555.006678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.991063 (E_RNA) where: Base-Base interactions energy: -391.021 where: short stacking energy: -164.746 Base-Backbone interact. energy: 0.246 local terms energy: -165.215770 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -522.722872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.722872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.246394 (E_RNA) where: Base-Base interactions energy: -352.161 where: short stacking energy: -131.100 Base-Backbone interact. energy: 3.044 local terms energy: -176.129362 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -739.872699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.872699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.468272 (E_RNA) where: Base-Base interactions energy: -497.211 where: short stacking energy: -203.708 Base-Backbone interact. energy: -1.155 local terms energy: -243.102445 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -733.622248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.622248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.539212 (E_RNA) where: Base-Base interactions energy: -502.129 where: short stacking energy: -206.526 Base-Backbone interact. energy: -0.175 local terms energy: -233.234522 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -64.560 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -719.563348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.563348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.950009 (E_RNA) where: Base-Base interactions energy: -501.172 where: short stacking energy: -209.747 Base-Backbone interact. energy: -0.403 local terms energy: -221.374458 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -671.026596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.026596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.673739 (E_RNA) where: Base-Base interactions energy: -454.325 where: short stacking energy: -176.072 Base-Backbone interact. energy: -0.453 local terms energy: -217.895625 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -626.869954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.869954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.488240 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -178.049 Base-Backbone interact. energy: 0.707 local terms energy: -205.768092 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -600.815658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.815658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.988065 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -175.063 Base-Backbone interact. energy: 1.397 local terms energy: -202.296472 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -621.235823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.235823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.535752 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -181.645 Base-Backbone interact. energy: -0.315 local terms energy: -196.008085 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -589.848182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.848182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993154 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -174.379 Base-Backbone interact. energy: -1.305 local terms energy: -175.155181 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -553.463337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.463337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.383252 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.258 local terms energy: -165.939788 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -528.245032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.245032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.586443 (E_RNA) where: Base-Base interactions energy: -361.668 where: short stacking energy: -149.041 Base-Backbone interact. energy: -2.906 local terms energy: -169.012893 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -741.847979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.847979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.158466 (E_RNA) where: Base-Base interactions energy: -519.646 where: short stacking energy: -222.868 Base-Backbone interact. energy: -0.850 local terms energy: -223.662399 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -709.015833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.015833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.115124 (E_RNA) where: Base-Base interactions energy: -489.831 where: short stacking energy: -193.835 Base-Backbone interact. energy: -0.295 local terms energy: -220.989646 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -55.412 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -719.677723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.677723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.781441 (E_RNA) where: Base-Base interactions energy: -511.666 where: short stacking energy: -217.643 Base-Backbone interact. energy: 1.829 local terms energy: -214.944122 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -681.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.208682 (E_RNA) where: Base-Base interactions energy: -473.756 where: short stacking energy: -203.812 Base-Backbone interact. energy: 2.274 local terms energy: -211.726509 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -611.406999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.406999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.658171 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -172.612 Base-Backbone interact. energy: 2.796 local terms energy: -197.584169 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -616.603112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.603112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.174812 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.261 local terms energy: -204.553609 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -614.858376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.858376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.814277 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -173.960 Base-Backbone interact. energy: 0.410 local terms energy: -207.576189 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -586.417168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.417168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.886774 (E_RNA) where: Base-Base interactions energy: -415.266 where: short stacking energy: -162.751 Base-Backbone interact. energy: 0.512 local terms energy: -174.132051 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -531.884129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.884129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.501332 (E_RNA) where: Base-Base interactions energy: -352.152 where: short stacking energy: -124.132 Base-Backbone interact. energy: 0.031 local terms energy: -181.380074 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -507.178026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.178026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.382843 (E_RNA) where: Base-Base interactions energy: -342.990 where: short stacking energy: -130.926 Base-Backbone interact. energy: 0.126 local terms energy: -167.518962 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -746.943732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.943732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.149535 (E_RNA) where: Base-Base interactions energy: -525.415 where: short stacking energy: -213.363 Base-Backbone interact. energy: -0.935 local terms energy: -221.799934 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -58.184 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -750.776176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.776176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.564995 (E_RNA) where: Base-Base interactions energy: -491.778 where: short stacking energy: -216.129 Base-Backbone interact. energy: 1.933 local terms energy: -262.720303 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -65.398 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -714.102563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.102563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.004713 (E_RNA) where: Base-Base interactions energy: -488.504 where: short stacking energy: -195.207 Base-Backbone interact. energy: -1.051 local terms energy: -228.449383 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -665.405121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.405121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.989252 (E_RNA) where: Base-Base interactions energy: -459.314 where: short stacking energy: -189.945 Base-Backbone interact. energy: -0.310 local terms energy: -208.365406 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 2.584 (S_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: 137 Temperature: 1.100000 Total energy: -628.672150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.672150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.843020 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -188.623 Base-Backbone interact. energy: -1.108 local terms energy: -216.779525 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -56.071 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -638.345583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.345583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.498652 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.791 local terms energy: -203.263729 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -635.219559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.219559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.510289 (E_RNA) where: Base-Base interactions energy: -451.349 where: short stacking energy: -181.445 Base-Backbone interact. energy: -0.617 local terms energy: -185.544871 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -573.327234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.327234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752830 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -148.842 Base-Backbone interact. energy: 0.440 local terms energy: -202.954612 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -541.786693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.786693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.250950 (E_RNA) where: Base-Base interactions energy: -380.830 where: short stacking energy: -151.710 Base-Backbone interact. energy: 0.482 local terms energy: -163.902583 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -523.027852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.027852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.114421 (E_RNA) where: Base-Base interactions energy: -368.080 where: short stacking energy: -131.674 Base-Backbone interact. energy: 0.020 local terms energy: -159.054730 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -743.617168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.617168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.104175 (E_RNA) where: Base-Base interactions energy: -503.329 where: short stacking energy: -203.921 Base-Backbone interact. energy: -1.299 local terms energy: -240.475854 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -742.674299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.674299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.000663 (E_RNA) where: Base-Base interactions energy: -512.074 where: short stacking energy: -226.758 Base-Backbone interact. energy: 0.654 local terms energy: -233.581530 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -720.869091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.869091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.903404 (E_RNA) where: Base-Base interactions energy: -495.283 where: short stacking energy: -208.535 Base-Backbone interact. energy: -0.452 local terms energy: -229.167764 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -693.450573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.450573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.766096 (E_RNA) where: Base-Base interactions energy: -461.709 where: short stacking energy: -203.235 Base-Backbone interact. energy: 0.346 local terms energy: -234.402932 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -629.678115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.678115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.858963 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -180.208 Base-Backbone interact. energy: -0.624 local terms energy: -204.665413 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -602.463718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.463718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.657189 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -165.890 Base-Backbone interact. energy: 0.567 local terms energy: -202.445361 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -630.128282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.128282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.332881 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -181.857 Base-Backbone interact. energy: -0.590 local terms energy: -208.738276 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -56.308 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -571.228702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.228702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125972 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -163.235 Base-Backbone interact. energy: 0.765 local terms energy: -185.486797 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -538.523950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.523950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.682319 (E_RNA) where: Base-Base interactions energy: -368.301 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.746 local terms energy: -171.635962 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -548.890028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.890028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.711745 (E_RNA) where: Base-Base interactions energy: -382.726 where: short stacking energy: -159.782 Base-Backbone interact. energy: 5.064 local terms energy: -173.049854 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -759.028779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.028779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.403383 (E_RNA) where: Base-Base interactions energy: -527.778 where: short stacking energy: -215.776 Base-Backbone interact. energy: -0.475 local terms energy: -232.150254 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -730.700663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.700663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.575486 (E_RNA) where: Base-Base interactions energy: -502.072 where: short stacking energy: -211.232 Base-Backbone interact. energy: -0.458 local terms energy: -230.045167 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -58.846 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -701.514708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.514708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.282525 (E_RNA) where: Base-Base interactions energy: -483.055 where: short stacking energy: -197.317 Base-Backbone interact. energy: -0.081 local terms energy: -220.146482 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -682.111227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.111227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.665015 (E_RNA) where: Base-Base interactions energy: -463.191 where: short stacking energy: -201.713 Base-Backbone interact. energy: 0.467 local terms energy: -220.940680 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -661.868724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.868724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.534319 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -188.480 Base-Backbone interact. energy: -0.802 local terms energy: -227.897236 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -631.672383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.672383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.626922 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -186.141 Base-Backbone interact. energy: -0.752 local terms energy: -202.639594 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -593.148926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.148926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.139714 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.675 local terms energy: -184.480920 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 1.991 (S_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: 139 Temperature: 1.250000 Total energy: -557.866296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.372987 (E_RNA) where: Base-Base interactions energy: -384.406 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.751 local terms energy: -175.216130 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -558.453586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.246250 (E_RNA) where: Base-Base interactions energy: -390.620 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.621 local terms energy: -169.005292 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -508.648254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.648254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.813963 (E_RNA) where: Base-Base interactions energy: -340.504 where: short stacking energy: -135.630 Base-Backbone interact. energy: 1.412 local terms energy: -172.722012 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -744.199110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.199110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.468342 (E_RNA) where: Base-Base interactions energy: -495.079 where: short stacking energy: -212.388 Base-Backbone interact. energy: -1.599 local terms energy: -249.790090 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -58.441 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -754.366125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.366125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.725496 (E_RNA) where: Base-Base interactions energy: -507.744 where: short stacking energy: -215.989 Base-Backbone interact. energy: -0.877 local terms energy: -248.103994 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -700.855598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.855598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.701730 (E_RNA) where: Base-Base interactions energy: -477.143 where: short stacking energy: -199.336 Base-Backbone interact. energy: -0.017 local terms energy: -226.541317 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -658.264417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.264417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.845667 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -176.066 Base-Backbone interact. energy: -1.360 local terms energy: -220.459997 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -658.256464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.256464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.735793 (E_RNA) where: Base-Base interactions energy: -451.184 where: short stacking energy: -199.175 Base-Backbone interact. energy: -0.403 local terms energy: -208.148843 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -634.277312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.277312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.546317 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -172.663 Base-Backbone interact. energy: 2.168 local terms energy: -200.009162 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -583.389283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.389283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.112208 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.688 local terms energy: -172.876195 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -548.892251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.892251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.172642 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.786 local terms energy: -167.697002 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -586.093370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.253353 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.552 local terms energy: -184.930307 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -539.647886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.647886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.785945 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -158.383 Base-Backbone interact. energy: 0.852 local terms energy: -164.418488 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -753.651315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.651315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.658398 (E_RNA) where: Base-Base interactions energy: -511.101 where: short stacking energy: -212.530 Base-Backbone interact. energy: 3.276 local terms energy: -246.832980 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -741.959794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.959794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.089256 (E_RNA) where: Base-Base interactions energy: -520.599 where: short stacking energy: -221.589 Base-Backbone interact. energy: 2.614 local terms energy: -226.104156 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -709.221355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.221355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.231702 (E_RNA) where: Base-Base interactions energy: -472.835 where: short stacking energy: -200.131 Base-Backbone interact. energy: -0.752 local terms energy: -237.644763 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -676.285439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.285439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.872876 (E_RNA) where: Base-Base interactions energy: -448.925 where: short stacking energy: -191.124 Base-Backbone interact. energy: 0.558 local terms energy: -230.506052 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -636.656172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.656172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.027053 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -181.936 Base-Backbone interact. energy: -0.930 local terms energy: -210.896039 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -622.372947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.372947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.759715 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -175.070 Base-Backbone interact. energy: 0.419 local terms energy: -210.020354 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -638.906119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.906119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.157071 (E_RNA) where: Base-Base interactions energy: -425.754 where: short stacking energy: -177.176 Base-Backbone interact. energy: -0.036 local terms energy: -215.367093 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -584.974240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.974240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.843329 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.370 local terms energy: -181.487602 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -527.986468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.986468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.823082 (E_RNA) where: Base-Base interactions energy: -358.868 where: short stacking energy: -148.510 Base-Backbone interact. energy: -0.043 local terms energy: -170.912051 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -523.805301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.805301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.341449 (E_RNA) where: Base-Base interactions energy: -359.414 where: short stacking energy: -129.307 Base-Backbone interact. energy: -1.089 local terms energy: -164.839149 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -757.868156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.868156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.063541 (E_RNA) where: Base-Base interactions energy: -515.441 where: short stacking energy: -225.121 Base-Backbone interact. energy: -0.175 local terms energy: -244.447246 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -725.397602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.397602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.587167 (E_RNA) where: Base-Base interactions energy: -498.079 where: short stacking energy: -201.871 Base-Backbone interact. energy: -0.139 local terms energy: -229.369368 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -696.409255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.409255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.149551 (E_RNA) where: Base-Base interactions energy: -473.466 where: short stacking energy: -199.275 Base-Backbone interact. energy: -0.827 local terms energy: -223.856247 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -698.104735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.104735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.405808 (E_RNA) where: Base-Base interactions energy: -463.147 where: short stacking energy: -190.855 Base-Backbone interact. energy: 0.170 local terms energy: -237.429032 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: 2.301 (S_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: 142 Temperature: 1.100000 Total energy: -613.806139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.806139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.453766 (E_RNA) where: Base-Base interactions energy: -433.135 where: short stacking energy: -182.411 Base-Backbone interact. energy: -1.502 local terms energy: -182.816508 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -622.046096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.046096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.357432 (E_RNA) where: Base-Base interactions energy: -420.692 where: short stacking energy: -179.441 Base-Backbone interact. energy: -0.324 local terms energy: -203.341570 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -587.698266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350935 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -167.385 Base-Backbone interact. energy: -1.271 local terms energy: -187.420447 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -605.683397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.683397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.658130 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -169.604 Base-Backbone interact. energy: 0.938 local terms energy: -202.933164 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -558.145450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.934026 (E_RNA) where: Base-Base interactions energy: -378.441 where: short stacking energy: -155.609 Base-Backbone interact. energy: 0.378 local terms energy: -180.870913 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -518.860795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.860795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.093670 (E_RNA) where: Base-Base interactions energy: -362.305 where: short stacking energy: -137.021 Base-Backbone interact. energy: -0.753 local terms energy: -157.035379 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -764.827094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.827094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.481838 (E_RNA) where: Base-Base interactions energy: -526.384 where: short stacking energy: -218.796 Base-Backbone interact. energy: -1.272 local terms energy: -238.826630 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -63.957 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -716.031592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.031592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.545512 (E_RNA) where: Base-Base interactions energy: -499.859 where: short stacking energy: -212.164 Base-Backbone interact. energy: -0.757 local terms energy: -216.929803 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -703.126743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.126743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.451837 (E_RNA) where: Base-Base interactions energy: -473.883 where: short stacking energy: -196.331 Base-Backbone interact. energy: -0.595 local terms energy: -230.974186 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -65.367 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -709.598779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.598779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.188760 (E_RNA) where: Base-Base interactions energy: -493.641 where: short stacking energy: -196.499 Base-Backbone interact. energy: 0.259 local terms energy: -218.806499 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -625.680089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.680089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.088918 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -170.694 Base-Backbone interact. energy: 0.499 local terms energy: -191.979938 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -624.599941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.599941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.873219 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -175.430 Base-Backbone interact. energy: -1.182 local terms energy: -190.648476 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -638.389768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.389768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.182543 (E_RNA) where: Base-Base interactions energy: -443.106 where: short stacking energy: -176.640 Base-Backbone interact. energy: -0.015 local terms energy: -197.060930 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -584.774883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.774883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.975089 (E_RNA) where: Base-Base interactions energy: -397.544 where: short stacking energy: -158.996 Base-Backbone interact. energy: 5.150 local terms energy: -194.580998 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -558.594784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.397357 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -147.343 Base-Backbone interact. energy: 0.049 local terms energy: -186.500559 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -542.393155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.393155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.981883 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -153.033 Base-Backbone interact. energy: 1.389 local terms energy: -176.341140 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -735.649916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.649916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.782464 (E_RNA) where: Base-Base interactions energy: -501.810 where: short stacking energy: -205.539 Base-Backbone interact. energy: -0.315 local terms energy: -235.657590 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -60.730 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -719.758884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.758884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.574879 (E_RNA) where: Base-Base interactions energy: -485.032 where: short stacking energy: -198.744 Base-Backbone interact. energy: 0.403 local terms energy: -236.946451 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 1.816 (S_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: 144 Temperature: 1.000000 Total energy: -707.285037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.285037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.330040 (E_RNA) where: Base-Base interactions energy: -485.265 where: short stacking energy: -207.732 Base-Backbone interact. energy: -0.718 local terms energy: -224.347131 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -673.976882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.976882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.282208 (E_RNA) where: Base-Base interactions energy: -464.019 where: short stacking energy: -209.570 Base-Backbone interact. energy: -0.807 local terms energy: -210.456636 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -61.500 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -648.990794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.990794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.689395 (E_RNA) where: Base-Base interactions energy: -438.494 where: short stacking energy: -184.192 Base-Backbone interact. energy: -1.088 local terms energy: -211.107764 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -623.827871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.827871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.723587 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -189.092 Base-Backbone interact. energy: -0.194 local terms energy: -203.238062 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -593.552606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795592 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -177.537 Base-Backbone interact. energy: -0.053 local terms energy: -183.170538 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -611.314859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.314859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.212884 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.494 local terms energy: -202.013842 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -571.767221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.767221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.380418 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -146.518 Base-Backbone interact. energy: 3.004 local terms energy: -178.281653 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -551.541278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.541278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.824752 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.724 local terms energy: -184.749060 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -742.141466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.141466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.494613 (E_RNA) where: Base-Base interactions energy: -497.889 where: short stacking energy: -213.339 Base-Backbone interact. energy: -0.378 local terms energy: -246.227774 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -713.829591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.829591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.812218 (E_RNA) where: Base-Base interactions energy: -496.772 where: short stacking energy: -201.265 Base-Backbone interact. energy: -0.572 local terms energy: -218.468357 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -61.416 Dist. restrs. and SS energy: 1.983 (S_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: 145 Temperature: 1.000000 Total energy: -714.341948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.341948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.315307 (E_RNA) where: Base-Base interactions energy: -476.104 where: short stacking energy: -205.647 Base-Backbone interact. energy: 1.697 local terms energy: -241.908260 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -664.185548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.185548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.165337 (E_RNA) where: Base-Base interactions energy: -471.001 where: short stacking energy: -193.916 Base-Backbone interact. energy: -1.967 local terms energy: -193.198071 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -645.945626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.945626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.630433 (E_RNA) where: Base-Base interactions energy: -435.334 where: short stacking energy: -183.033 Base-Backbone interact. energy: -1.048 local terms energy: -211.248927 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -615.419959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.419959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.272872 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -181.705 Base-Backbone interact. energy: -1.081 local terms energy: -202.991861 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -566.581661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.581661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421814 (E_RNA) where: Base-Base interactions energy: -383.692 where: short stacking energy: -156.359 Base-Backbone interact. energy: 0.581 local terms energy: -186.310831 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -552.580993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.021957 (E_RNA) where: Base-Base interactions energy: -380.025 where: short stacking energy: -153.529 Base-Backbone interact. energy: -1.035 local terms energy: -173.961838 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -554.246179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.246179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.131904 (E_RNA) where: Base-Base interactions energy: -372.807 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.486 local terms energy: -183.839665 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -557.486873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.486873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.949974 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -162.274 Base-Backbone interact. energy: 1.761 local terms energy: -185.163146 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -742.823832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.823832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.582035 (E_RNA) where: Base-Base interactions energy: -510.462 where: short stacking energy: -200.454 Base-Backbone interact. energy: -0.329 local terms energy: -234.790804 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -56.022 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -718.356759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.356759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.548378 (E_RNA) where: Base-Base interactions energy: -480.477 where: short stacking energy: -208.102 Base-Backbone interact. energy: -1.717 local terms energy: -238.353838 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -60.931 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -716.993232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.993232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.486639 (E_RNA) where: Base-Base interactions energy: -482.617 where: short stacking energy: -204.756 Base-Backbone interact. energy: -0.400 local terms energy: -235.470136 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -64.935 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -689.889678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.889678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.550415 (E_RNA) where: Base-Base interactions energy: -465.743 where: short stacking energy: -210.727 Base-Backbone interact. energy: -0.437 local terms energy: -225.370465 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -56.210 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -631.690510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.690510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.319149 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -179.118 Base-Backbone interact. energy: 0.420 local terms energy: -205.079404 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -625.069533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.069533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.715541 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -177.097 Base-Backbone interact. energy: -1.015 local terms energy: -198.530191 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -598.007798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.007798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.525587 (E_RNA) where: Base-Base interactions energy: -417.187 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.449 local terms energy: -184.889278 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -558.571883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.571883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073206 (E_RNA) where: Base-Base interactions energy: -378.849 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.747 local terms energy: -180.477789 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -564.115982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.115982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800738 (E_RNA) where: Base-Base interactions energy: -384.706 where: short stacking energy: -140.799 Base-Backbone interact. energy: 0.182 local terms energy: -182.276668 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -554.857827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.857827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.239484 (E_RNA) where: Base-Base interactions energy: -372.731 where: short stacking energy: -148.670 Base-Backbone interact. energy: -0.953 local terms energy: -182.555846 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -740.306357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.306357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.956914 (E_RNA) where: Base-Base interactions energy: -503.672 where: short stacking energy: -218.387 Base-Backbone interact. energy: 1.348 local terms energy: -239.633019 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -726.681998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.681998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.091394 (E_RNA) where: Base-Base interactions energy: -502.110 where: short stacking energy: -214.140 Base-Backbone interact. energy: 1.499 local terms energy: -227.479824 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -698.721142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.721142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.758242 (E_RNA) where: Base-Base interactions energy: -482.208 where: short stacking energy: -191.278 Base-Backbone interact. energy: -1.370 local terms energy: -217.180287 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -680.981300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.981300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.058229 (E_RNA) where: Base-Base interactions energy: -446.424 where: short stacking energy: -207.880 Base-Backbone interact. energy: 0.189 local terms energy: -235.823584 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -636.947935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.947935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.263677 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -179.711 Base-Backbone interact. energy: -0.525 local terms energy: -208.014817 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -613.323976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.323976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.094860 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -169.279 Base-Backbone interact. energy: 0.110 local terms energy: -204.758947 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -617.721936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.721936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.363854 (E_RNA) where: Base-Base interactions energy: -408.038 where: short stacking energy: -166.712 Base-Backbone interact. energy: -3.359 local terms energy: -206.966996 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -579.626736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228075 (E_RNA) where: Base-Base interactions energy: -402.185 where: short stacking energy: -177.076 Base-Backbone interact. energy: 1.274 local terms energy: -181.317717 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -531.270900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.270900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.933715 (E_RNA) where: Base-Base interactions energy: -368.453 where: short stacking energy: -141.134 Base-Backbone interact. energy: 0.443 local terms energy: -165.923230 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -524.815203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.815203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.660977 (E_RNA) where: Base-Base interactions energy: -385.977 where: short stacking energy: -145.851 Base-Backbone interact. energy: -0.986 local terms energy: -140.697391 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 2.846 (S_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: 148 Temperature: 0.900000 Total energy: -741.909836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.909836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.350628 (E_RNA) where: Base-Base interactions energy: -517.754 where: short stacking energy: -221.963 Base-Backbone interact. energy: -0.423 local terms energy: -226.173766 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -56.895 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -717.404390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.404390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.298914 (E_RNA) where: Base-Base interactions energy: -487.965 where: short stacking energy: -208.839 Base-Backbone interact. energy: -0.155 local terms energy: -231.178351 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -64.537 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -695.139782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.139782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.856386 (E_RNA) where: Base-Base interactions energy: -479.994 where: short stacking energy: -198.336 Base-Backbone interact. energy: 0.249 local terms energy: -217.111925 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -665.283757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.283757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.827076 (E_RNA) where: Base-Base interactions energy: -443.813 where: short stacking energy: -191.664 Base-Backbone interact. energy: -1.464 local terms energy: -222.549685 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -649.567073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.567073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.019371 (E_RNA) where: Base-Base interactions energy: -446.012 where: short stacking energy: -190.892 Base-Backbone interact. energy: 0.591 local terms energy: -206.598682 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -602.444502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.444502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.532199 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.504 local terms energy: -191.897400 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -588.725972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.725972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.835338 (E_RNA) where: Base-Base interactions energy: -401.714 where: short stacking energy: -171.907 Base-Backbone interact. energy: 0.905 local terms energy: -191.026197 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -576.371077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.371077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.965186 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.330 local terms energy: -182.016347 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 4.594 (S_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: 148 Temperature: 1.300000 Total energy: -571.199735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.199735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.216189 (E_RNA) where: Base-Base interactions energy: -396.310 where: short stacking energy: -148.142 Base-Backbone interact. energy: 3.512 local terms energy: -180.418059 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -524.872815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.872815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.556034 (E_RNA) where: Base-Base interactions energy: -369.032 where: short stacking energy: -146.948 Base-Backbone interact. energy: 3.424 local terms energy: -162.948113 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -730.570719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.570719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.436083 (E_RNA) where: Base-Base interactions energy: -490.520 where: short stacking energy: -213.833 Base-Backbone interact. energy: -0.391 local terms energy: -241.524483 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -63.890 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -731.187481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.187481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.686237 (E_RNA) where: Base-Base interactions energy: -497.885 where: short stacking energy: -210.441 Base-Backbone interact. energy: -0.244 local terms energy: -235.557122 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -679.481046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.481046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.406116 (E_RNA) where: Base-Base interactions energy: -458.891 where: short stacking energy: -195.753 Base-Backbone interact. energy: -0.907 local terms energy: -221.607896 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -56.031 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -722.853100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.853100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.913466 (E_RNA) where: Base-Base interactions energy: -499.386 where: short stacking energy: -202.394 Base-Backbone interact. energy: -1.191 local terms energy: -224.336759 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -55.738 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -641.113020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.113020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.932524 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -180.880 Base-Backbone interact. energy: -0.745 local terms energy: -207.766419 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -649.987056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.987056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.953679 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -182.038 Base-Backbone interact. energy: -0.322 local terms energy: -216.711434 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -590.766247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.766247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.511315 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -155.098 Base-Backbone interact. energy: 0.652 local terms energy: -193.237106 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -574.455498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.455498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.545643 (E_RNA) where: Base-Base interactions energy: -397.143 where: short stacking energy: -160.192 Base-Backbone interact. energy: -1.203 local terms energy: -178.199789 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -585.332449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.332449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005959 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -155.306 Base-Backbone interact. energy: -1.554 local terms energy: -185.392772 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -542.831950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.568413 (E_RNA) where: Base-Base interactions energy: -353.022 where: short stacking energy: -144.446 Base-Backbone interact. energy: 0.612 local terms energy: -192.158741 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -728.311178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.311178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.189861 (E_RNA) where: Base-Base interactions energy: -498.250 where: short stacking energy: -225.067 Base-Backbone interact. energy: -0.590 local terms energy: -231.350262 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -721.222736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.222736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.746606 (E_RNA) where: Base-Base interactions energy: -484.649 where: short stacking energy: -207.607 Base-Backbone interact. energy: -1.457 local terms energy: -237.640923 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -63.765 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -677.270514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.270514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.269952 (E_RNA) where: Base-Base interactions energy: -459.788 where: short stacking energy: -190.219 Base-Backbone interact. energy: 0.218 local terms energy: -219.699763 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -56.407 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -671.375911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.375911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.133626 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -177.910 Base-Backbone interact. energy: -0.830 local terms energy: -227.082733 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -55.533 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -633.586803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.586803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.673759 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -176.735 Base-Backbone interact. energy: 1.843 local terms energy: -196.090792 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 2.087 (S_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: 150 Temperature: 1.150000 Total energy: -624.053055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.053055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.479744 (E_RNA) where: Base-Base interactions energy: -413.994 where: short stacking energy: -178.349 Base-Backbone interact. energy: -0.126 local terms energy: -212.359873 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -605.129510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.129510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.806993 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.365 local terms energy: -191.755587 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -582.170797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.170797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538394 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -171.331 Base-Backbone interact. energy: 0.508 local terms energy: -184.069626 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -597.294969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.294969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.644042 (E_RNA) where: Base-Base interactions energy: -400.127 where: short stacking energy: -168.581 Base-Backbone interact. energy: 2.413 local terms energy: -201.929908 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -523.868093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.868093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.969157 (E_RNA) where: Base-Base interactions energy: -364.638 where: short stacking energy: -155.514 Base-Backbone interact. energy: 1.475 local terms energy: -162.806025 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -761.246966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.246966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.738985 (E_RNA) where: Base-Base interactions energy: -508.265 where: short stacking energy: -202.953 Base-Backbone interact. energy: -1.043 local terms energy: -253.431077 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -716.082313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.082313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.419332 (E_RNA) where: Base-Base interactions energy: -487.342 where: short stacking energy: -215.808 Base-Backbone interact. energy: -1.333 local terms energy: -230.743728 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -63.488 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -693.715277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.715277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.319706 (E_RNA) where: Base-Base interactions energy: -470.217 where: short stacking energy: -205.799 Base-Backbone interact. energy: -0.501 local terms energy: -225.601946 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -658.235250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.235250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.019414 (E_RNA) where: Base-Base interactions energy: -449.585 where: short stacking energy: -180.489 Base-Backbone interact. energy: -1.619 local terms energy: -209.815804 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -644.861085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.861085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.319809 (E_RNA) where: Base-Base interactions energy: -447.453 where: short stacking energy: -193.854 Base-Backbone interact. energy: -1.997 local terms energy: -198.868995 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -55.389 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -638.635315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.635315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.432050 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -183.282 Base-Backbone interact. energy: -0.262 local terms energy: -217.173715 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -595.941918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.093923 (E_RNA) where: Base-Base interactions energy: -405.814 where: short stacking energy: -158.603 Base-Backbone interact. energy: 0.500 local terms energy: -193.779971 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -569.053882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.665350 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -148.976 Base-Backbone interact. energy: 0.138 local terms energy: -183.536881 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -575.650001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.650001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.254655 (E_RNA) where: Base-Base interactions energy: -397.384 where: short stacking energy: -167.725 Base-Backbone interact. energy: 0.334 local terms energy: -182.203918 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -546.105150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.105150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.434763 (E_RNA) where: Base-Base interactions energy: -371.660 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.676 local terms energy: -176.098580 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -751.543968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.543968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.439468 (E_RNA) where: Base-Base interactions energy: -514.446 where: short stacking energy: -214.767 Base-Backbone interact. energy: 2.574 local terms energy: -241.567891 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -742.642810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.642810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.945905 (E_RNA) where: Base-Base interactions energy: -512.355 where: short stacking energy: -216.776 Base-Backbone interact. energy: 0.967 local terms energy: -233.557613 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -688.254738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.254738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.660459 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -205.533 Base-Backbone interact. energy: -0.291 local terms energy: -240.267878 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -61.458 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -651.632752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.632752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.709174 (E_RNA) where: Base-Base interactions energy: -451.658 where: short stacking energy: -186.526 Base-Backbone interact. energy: -1.235 local terms energy: -200.816549 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -655.702783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.702783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.485856 (E_RNA) where: Base-Base interactions energy: -459.333 where: short stacking energy: -191.228 Base-Backbone interact. energy: 0.169 local terms energy: -198.321093 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -617.494625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.494625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.483405 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -175.478 Base-Backbone interact. energy: 0.916 local terms energy: -207.067041 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -587.682364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.682364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.620339 (E_RNA) where: Base-Base interactions energy: -389.164 where: short stacking energy: -161.666 Base-Backbone interact. energy: 1.404 local terms energy: -201.859665 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -570.501523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.501523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636983 (E_RNA) where: Base-Base interactions energy: -384.472 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.694 local terms energy: -187.471127 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -568.959683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.335231 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -163.039 Base-Backbone interact. energy: 6.285 local terms energy: -179.944893 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -505.083868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.083868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.160879 (E_RNA) where: Base-Base interactions energy: -361.466 where: short stacking energy: -150.727 Base-Backbone interact. energy: 0.110 local terms energy: -149.804851 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -754.731520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.731520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.616696 (E_RNA) where: Base-Base interactions energy: -504.236 where: short stacking energy: -225.537 Base-Backbone interact. energy: -0.315 local terms energy: -252.065198 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -65.990 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -740.648271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.648271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.731957 (E_RNA) where: Base-Base interactions energy: -515.934 where: short stacking energy: -212.268 Base-Backbone interact. energy: -0.305 local terms energy: -226.492534 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -707.534330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.534330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.276683 (E_RNA) where: Base-Base interactions energy: -484.643 where: short stacking energy: -215.415 Base-Backbone interact. energy: -0.746 local terms energy: -223.887447 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -663.463610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.463610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.003269 (E_RNA) where: Base-Base interactions energy: -452.664 where: short stacking energy: -183.355 Base-Backbone interact. energy: 0.639 local terms energy: -212.978285 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -636.585517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.585517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.701552 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.308 local terms energy: -201.203475 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -623.014119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.014119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.635176 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -171.344 Base-Backbone interact. energy: 0.305 local terms energy: -205.488555 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -583.151533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.151533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.242472 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -151.633 Base-Backbone interact. energy: -2.660 local terms energy: -161.062855 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 2.091 (S_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: -568.510578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.510578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.562098 (E_RNA) where: Base-Base interactions energy: -394.671 where: short stacking energy: -168.950 Base-Backbone interact. energy: 1.457 local terms energy: -177.347709 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -552.528317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.528317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.541372 (E_RNA) where: Base-Base interactions energy: -363.855 where: short stacking energy: -143.864 Base-Backbone interact. energy: 0.187 local terms energy: -191.874017 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -504.223652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.223652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.512784 (E_RNA) where: Base-Base interactions energy: -327.865 where: short stacking energy: -132.736 Base-Backbone interact. energy: -1.475 local terms energy: -180.172812 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -742.260240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.260240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.049070 (E_RNA) where: Base-Base interactions energy: -508.504 where: short stacking energy: -228.717 Base-Backbone interact. energy: -0.723 local terms energy: -234.821662 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -741.542556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.542556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.017807 (E_RNA) where: Base-Base interactions energy: -501.779 where: short stacking energy: -222.872 Base-Backbone interact. energy: 0.141 local terms energy: -242.379125 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -694.285297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.285297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.286463 (E_RNA) where: Base-Base interactions energy: -482.172 where: short stacking energy: -201.555 Base-Backbone interact. energy: 0.895 local terms energy: -215.009214 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -672.150813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.150813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.938550 (E_RNA) where: Base-Base interactions energy: -467.759 where: short stacking energy: -203.573 Base-Backbone interact. energy: 0.882 local terms energy: -206.061493 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -628.142340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.142340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.513097 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -187.343 Base-Backbone interact. energy: 0.744 local terms energy: -192.188098 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -617.066074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.066074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.113081 (E_RNA) where: Base-Base interactions energy: -420.354 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.344 local terms energy: -198.414721 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -593.134523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.134523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084919 (E_RNA) where: Base-Base interactions energy: -397.214 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.585 local terms energy: -197.286378 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -596.558165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.558165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.208288 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.811 local terms energy: -192.236948 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -571.995388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.995388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.657687 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -172.013 Base-Backbone interact. energy: 0.558 local terms energy: -175.897419 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -523.791954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.791954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.657908 (E_RNA) where: Base-Base interactions energy: -352.986 where: short stacking energy: -143.668 Base-Backbone interact. energy: 1.571 local terms energy: -175.242891 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -732.645348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.645348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.685643 (E_RNA) where: Base-Base interactions energy: -491.518 where: short stacking energy: -213.667 Base-Backbone interact. energy: 1.327 local terms energy: -244.494817 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -63.548 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -733.956574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.956574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.059078 (E_RNA) where: Base-Base interactions energy: -509.137 where: short stacking energy: -208.827 Base-Backbone interact. energy: -0.882 local terms energy: -226.040574 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -697.271761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.271761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.340541 (E_RNA) where: Base-Base interactions energy: -475.920 where: short stacking energy: -192.990 Base-Backbone interact. energy: -0.648 local terms energy: -222.772364 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -683.944269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.944269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.289666 (E_RNA) where: Base-Base interactions energy: -458.045 where: short stacking energy: -186.923 Base-Backbone interact. energy: 0.229 local terms energy: -228.473593 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -635.338034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.338034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.911576 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -180.723 Base-Backbone interact. energy: -0.625 local terms energy: -207.975319 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -615.974496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.974496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.921313 (E_RNA) where: Base-Base interactions energy: -407.185 where: short stacking energy: -171.474 Base-Backbone interact. energy: -1.784 local terms energy: -208.952715 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -575.866927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.866927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.224641 (E_RNA) where: Base-Base interactions energy: -392.163 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.191 local terms energy: -186.871071 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -598.999122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.999122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.579789 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -162.523 Base-Backbone interact. energy: 1.716 local terms energy: -196.582982 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -547.799275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.799275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.616662 (E_RNA) where: Base-Base interactions energy: -372.584 where: short stacking energy: -158.626 Base-Backbone interact. energy: 2.011 local terms energy: -179.043625 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -527.713307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.713307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.420722 (E_RNA) where: Base-Base interactions energy: -350.133 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.670 local terms energy: -178.617677 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -758.917375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.917375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.081410 (E_RNA) where: Base-Base interactions energy: -515.281 where: short stacking energy: -225.989 Base-Backbone interact. energy: 0.290 local terms energy: -246.089971 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -723.687818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.687818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.438972 (E_RNA) where: Base-Base interactions energy: -494.756 where: short stacking energy: -209.344 Base-Backbone interact. energy: -0.973 local terms energy: -230.709945 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -685.512727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.512727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.388541 (E_RNA) where: Base-Base interactions energy: -461.924 where: short stacking energy: -197.849 Base-Backbone interact. energy: -0.545 local terms energy: -225.919366 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -685.937350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.937350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.587145 (E_RNA) where: Base-Base interactions energy: -455.842 where: short stacking energy: -217.730 Base-Backbone interact. energy: 1.891 local terms energy: -233.636702 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -672.793869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.793869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.203988 (E_RNA) where: Base-Base interactions energy: -451.103 where: short stacking energy: -190.088 Base-Backbone interact. energy: -2.075 local terms energy: -222.025484 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -642.671202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.671202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.798958 (E_RNA) where: Base-Base interactions energy: -453.445 where: short stacking energy: -182.457 Base-Backbone interact. energy: 0.093 local terms energy: -190.446961 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -606.490192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.490192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.920994 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -165.714 Base-Backbone interact. energy: -1.328 local terms energy: -169.829465 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 3.431 (S_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: 156 Temperature: 1.250000 Total energy: -574.131651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.131651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579658 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.825 local terms energy: -175.727068 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -552.672032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.672032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.042457 (E_RNA) where: Base-Base interactions energy: -370.807 where: short stacking energy: -142.167 Base-Backbone interact. energy: 0.800 local terms energy: -184.035190 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -529.099303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.099303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.976744 (E_RNA) where: Base-Base interactions energy: -376.620 where: short stacking energy: -148.796 Base-Backbone interact. energy: 0.685 local terms energy: -155.041909 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -755.226954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.226954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.598479 (E_RNA) where: Base-Base interactions energy: -519.846 where: short stacking energy: -230.181 Base-Backbone interact. energy: -0.172 local terms energy: -237.580829 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -61.799 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -749.150427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.150427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.588582 (E_RNA) where: Base-Base interactions energy: -497.569 where: short stacking energy: -226.564 Base-Backbone interact. energy: -2.059 local terms energy: -250.961284 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -68.764 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -702.830192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.830192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.001086 (E_RNA) where: Base-Base interactions energy: -480.238 where: short stacking energy: -190.802 Base-Backbone interact. energy: 0.799 local terms energy: -225.562052 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -681.920913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.920913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.997131 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -201.243 Base-Backbone interact. energy: -0.652 local terms energy: -236.796118 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -59.708 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -635.759430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.759430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.176612 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.528 local terms energy: -214.555790 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -620.457338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.457338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.375152 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -183.137 Base-Backbone interact. energy: 3.082 local terms energy: -197.841108 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -614.792386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.792386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.419878 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -161.986 Base-Backbone interact. energy: -1.232 local terms energy: -202.455316 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 2.627 (S_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: -590.051321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.051321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853551 (E_RNA) where: Base-Base interactions energy: -396.013 where: short stacking energy: -176.806 Base-Backbone interact. energy: 1.401 local terms energy: -197.241742 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -557.357457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825275 (E_RNA) where: Base-Base interactions energy: -368.150 where: short stacking energy: -151.742 Base-Backbone interact. energy: -1.654 local terms energy: -191.020380 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -528.417434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.417434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.664722 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -141.173 Base-Backbone interact. energy: -1.449 local terms energy: -150.306741 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -767.490596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.490596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.120202 (E_RNA) where: Base-Base interactions energy: -524.756 where: short stacking energy: -219.956 Base-Backbone interact. energy: 3.376 local terms energy: -248.740274 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -752.128313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.128313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.939691 (E_RNA) where: Base-Base interactions energy: -507.330 where: short stacking energy: -229.187 Base-Backbone interact. energy: -2.115 local terms energy: -244.494958 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -67.405 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -725.406350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.406350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.004393 (E_RNA) where: Base-Base interactions energy: -493.715 where: short stacking energy: -205.550 Base-Backbone interact. energy: 0.109 local terms energy: -234.398540 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -675.641016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.641016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.089295 (E_RNA) where: Base-Base interactions energy: -467.914 where: short stacking energy: -199.340 Base-Backbone interact. energy: 0.939 local terms energy: -210.113523 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -59.178 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -641.911282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.911282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.766875 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -178.797 Base-Backbone interact. energy: -1.351 local terms energy: -210.874245 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -643.310962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.310962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.363975 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -173.887 Base-Backbone interact. energy: 0.025 local terms energy: -205.898113 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -603.193895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.193895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.235380 (E_RNA) where: Base-Base interactions energy: -404.022 where: short stacking energy: -165.920 Base-Backbone interact. energy: 0.235 local terms energy: -202.447913 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -587.744308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.744308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.640286 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -163.441 Base-Backbone interact. energy: 0.084 local terms energy: -185.258792 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -547.460927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.460927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.092243 (E_RNA) where: Base-Base interactions energy: -369.467 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.829 local terms energy: -180.796073 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -514.075369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.075369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.819210 (E_RNA) where: Base-Base interactions energy: -339.041 where: short stacking energy: -138.787 Base-Backbone interact. energy: -1.114 local terms energy: -176.663774 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -752.902930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.902930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.996566 (E_RNA) where: Base-Base interactions energy: -511.993 where: short stacking energy: -220.935 Base-Backbone interact. energy: 0.690 local terms energy: -243.692755 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -57.689 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -699.916622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.916622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.433039 (E_RNA) where: Base-Base interactions energy: -485.648 where: short stacking energy: -208.680 Base-Backbone interact. energy: -1.167 local terms energy: -215.617574 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -717.933355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.933355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.284863 (E_RNA) where: Base-Base interactions energy: -490.108 where: short stacking energy: -200.954 Base-Backbone interact. energy: -0.480 local terms energy: -229.696693 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -644.288385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.288385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.225804 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -190.127 Base-Backbone interact. energy: -0.249 local terms energy: -208.604995 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -652.687461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.687461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.572011 (E_RNA) where: Base-Base interactions energy: -438.603 where: short stacking energy: -186.279 Base-Backbone interact. energy: -1.339 local terms energy: -213.629300 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -625.944935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.944935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.486089 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -174.451 Base-Backbone interact. energy: 2.623 local terms energy: -199.149076 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -593.958693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.958693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.830595 (E_RNA) where: Base-Base interactions energy: -403.375 where: short stacking energy: -155.610 Base-Backbone interact. energy: 4.048 local terms energy: -196.503248 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -556.208862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.208862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.055433 (E_RNA) where: Base-Base interactions energy: -380.432 where: short stacking energy: -149.959 Base-Backbone interact. energy: 1.614 local terms energy: -179.237447 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -528.664741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.664741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.342861 (E_RNA) where: Base-Base interactions energy: -360.032 where: short stacking energy: -152.433 Base-Backbone interact. energy: 2.220 local terms energy: -171.530856 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -523.921781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.921781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.664484 (E_RNA) where: Base-Base interactions energy: -349.890 where: short stacking energy: -141.029 Base-Backbone interact. energy: 0.270 local terms energy: -177.044505 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -753.909534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.909534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.050530 (E_RNA) where: Base-Base interactions energy: -511.496 where: short stacking energy: -208.026 Base-Backbone interact. energy: -0.316 local terms energy: -244.238373 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -63.833 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -722.623292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.623292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.185018 (E_RNA) where: Base-Base interactions energy: -485.243 where: short stacking energy: -210.155 Base-Backbone interact. energy: -0.581 local terms energy: -239.360614 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -63.227 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -716.631423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.631423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.728412 (E_RNA) where: Base-Base interactions energy: -476.088 where: short stacking energy: -197.981 Base-Backbone interact. energy: -0.748 local terms energy: -242.891500 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -653.231989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.231989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.668886 (E_RNA) where: Base-Base interactions energy: -443.727 where: short stacking energy: -186.002 Base-Backbone interact. energy: -1.188 local terms energy: -210.753593 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -56.182 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -675.624545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.624545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.791510 (E_RNA) where: Base-Base interactions energy: -474.423 where: short stacking energy: -196.730 Base-Backbone interact. energy: -0.671 local terms energy: -202.697556 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -646.935848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.935848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.834347 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -189.452 Base-Backbone interact. energy: 2.337 local terms energy: -215.340511 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -579.796203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.796203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.577758 (E_RNA) where: Base-Base interactions energy: -386.506 where: short stacking energy: -151.447 Base-Backbone interact. energy: -0.901 local terms energy: -194.171390 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -571.017170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.017170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481739 (E_RNA) where: Base-Base interactions energy: -397.753 where: short stacking energy: -159.354 Base-Backbone interact. energy: 0.311 local terms energy: -176.039510 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -556.867057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.624074 (E_RNA) where: Base-Base interactions energy: -393.517 where: short stacking energy: -160.458 Base-Backbone interact. energy: -1.244 local terms energy: -164.863566 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -510.043474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.043474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.210989 (E_RNA) where: Base-Base interactions energy: -339.059 where: short stacking energy: -137.227 Base-Backbone interact. energy: 0.334 local terms energy: -172.486171 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -764.085489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.085489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.813403 (E_RNA) where: Base-Base interactions energy: -523.945 where: short stacking energy: -228.753 Base-Backbone interact. energy: -1.228 local terms energy: -241.640543 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -63.334 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -728.688234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.688234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.604986 (E_RNA) where: Base-Base interactions energy: -500.719 where: short stacking energy: -211.773 Base-Backbone interact. energy: -0.701 local terms energy: -229.185090 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -706.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.724480 (E_RNA) where: Base-Base interactions energy: -466.875 where: short stacking energy: -197.280 Base-Backbone interact. energy: -1.260 local terms energy: -240.589588 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -657.681018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.681018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.994458 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -189.298 Base-Backbone interact. energy: 0.028 local terms energy: -217.612010 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -656.916275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.916275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.459540 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -186.332 Base-Backbone interact. energy: -0.459 local terms energy: -213.400489 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -56.577 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -639.172658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.172658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.485674 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -181.384 Base-Backbone interact. energy: -0.407 local terms energy: -205.060868 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -54.549 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -570.584294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831747 (E_RNA) where: Base-Base interactions energy: -364.314 where: short stacking energy: -146.268 Base-Backbone interact. energy: 0.743 local terms energy: -210.260624 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -569.940264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.940264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.964449 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -160.446 Base-Backbone interact. energy: 2.836 local terms energy: -166.954005 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -558.340139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.340139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.531108 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.937 local terms energy: -174.968561 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -532.342550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.342550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.384596 (E_RNA) where: Base-Base interactions energy: -355.208 where: short stacking energy: -142.975 Base-Backbone interact. energy: -0.466 local terms energy: -178.711043 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -766.783908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.783908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.019984 (E_RNA) where: Base-Base interactions energy: -538.116 where: short stacking energy: -224.992 Base-Backbone interact. energy: -3.436 local terms energy: -227.467851 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -65.677 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -723.311095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.311095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.018572 (E_RNA) where: Base-Base interactions energy: -490.605 where: short stacking energy: -215.846 Base-Backbone interact. energy: 0.029 local terms energy: -234.442513 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -696.280981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.280981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.575743 (E_RNA) where: Base-Base interactions energy: -469.498 where: short stacking energy: -196.272 Base-Backbone interact. energy: -1.523 local terms energy: -226.553935 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -60.266 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -662.810984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.810984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.102823 (E_RNA) where: Base-Base interactions energy: -454.096 where: short stacking energy: -191.658 Base-Backbone interact. energy: 0.155 local terms energy: -211.162262 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 2.292 (S_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: 162 Temperature: 1.100000 Total energy: -645.756166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.756166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.503556 (E_RNA) where: Base-Base interactions energy: -417.359 where: short stacking energy: -176.661 Base-Backbone interact. energy: -2.164 local terms energy: -227.980080 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -627.434889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.434889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.257261 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -176.608 Base-Backbone interact. energy: -1.914 local terms energy: -202.228295 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -601.679523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.037615 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -176.604 Base-Backbone interact. energy: 3.075 local terms energy: -211.680767 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -586.868529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.868529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.929024 (E_RNA) where: Base-Base interactions energy: -405.053 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.556 local terms energy: -183.320536 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -539.872160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.872160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.073518 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.668 local terms energy: -160.676989 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -541.616884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.616884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.201576 (E_RNA) where: Base-Base interactions energy: -355.702 where: short stacking energy: -139.913 Base-Backbone interact. energy: -1.259 local terms energy: -187.241268 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -762.983966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.983966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.417711 (E_RNA) where: Base-Base interactions energy: -531.710 where: short stacking energy: -222.510 Base-Backbone interact. energy: -0.789 local terms energy: -233.919161 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -722.916842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.916842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.292337 (E_RNA) where: Base-Base interactions energy: -484.869 where: short stacking energy: -204.595 Base-Backbone interact. energy: 0.200 local terms energy: -240.623585 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -59.498 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -686.746419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.746419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.793171 (E_RNA) where: Base-Base interactions energy: -459.115 where: short stacking energy: -204.140 Base-Backbone interact. energy: -1.156 local terms energy: -229.522837 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -680.546073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.546073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.729406 (E_RNA) where: Base-Base interactions energy: -457.063 where: short stacking energy: -196.234 Base-Backbone interact. energy: -0.161 local terms energy: -225.505001 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -675.998448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.998448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.872145 (E_RNA) where: Base-Base interactions energy: -466.842 where: short stacking energy: -194.573 Base-Backbone interact. energy: 0.119 local terms energy: -212.149609 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -621.468800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.468800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.756162 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -170.670 Base-Backbone interact. energy: 0.072 local terms energy: -187.802033 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -591.505483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.505483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.440016 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.777 local terms energy: -180.933098 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. 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: -574.553651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.051495 (E_RNA) where: Base-Base interactions energy: -398.255 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.968 local terms energy: -176.828555 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -553.034731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.034731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.390220 (E_RNA) where: Base-Base interactions energy: -364.365 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.533 local terms energy: -190.491338 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -516.359601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.359601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.186654 (E_RNA) where: Base-Base interactions energy: -356.205 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.104 local terms energy: -162.878020 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -765.785559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.785559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.517942 (E_RNA) where: Base-Base interactions energy: -531.078 where: short stacking energy: -224.539 Base-Backbone interact. energy: -0.225 local terms energy: -237.214826 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -62.931 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -731.824784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.824784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.937880 (E_RNA) where: Base-Base interactions energy: -513.972 where: short stacking energy: -210.976 Base-Backbone interact. energy: -1.641 local terms energy: -219.324664 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -680.896294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.896294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.212130 (E_RNA) where: Base-Base interactions energy: -451.734 where: short stacking energy: -188.949 Base-Backbone interact. energy: -2.009 local terms energy: -229.469096 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -57.514 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -675.534760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.534760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.581509 (E_RNA) where: Base-Base interactions energy: -449.534 where: short stacking energy: -184.190 Base-Backbone interact. energy: 0.989 local terms energy: -229.036149 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -673.588097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.588097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.845935 (E_RNA) where: Base-Base interactions energy: -468.700 where: short stacking energy: -189.602 Base-Backbone interact. energy: -1.919 local terms energy: -205.227021 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 2.258 (S_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: 164 Temperature: 1.150000 Total energy: -627.219690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.219690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.186857 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.656 local terms energy: -217.862004 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -590.100928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.100928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023525 (E_RNA) where: Base-Base interactions energy: -397.456 where: short stacking energy: -146.708 Base-Backbone interact. energy: 0.482 local terms energy: -198.049287 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -575.581383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.581383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.384330 (E_RNA) where: Base-Base interactions energy: -394.046 where: short stacking energy: -158.683 Base-Backbone interact. energy: -1.263 local terms energy: -182.075052 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -565.729894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.729894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.960559 (E_RNA) where: Base-Base interactions energy: -375.561 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.257 local terms energy: -193.142875 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -530.050603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.050603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.913785 (E_RNA) where: Base-Base interactions energy: -371.071 where: short stacking energy: -141.395 Base-Backbone interact. energy: -1.123 local terms energy: -160.719014 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -766.283637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.283637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.920862 (E_RNA) where: Base-Base interactions energy: -526.503 where: short stacking energy: -226.561 Base-Backbone interact. energy: -0.337 local terms energy: -242.080316 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -66.441 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -725.958050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.958050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.359449 (E_RNA) where: Base-Base interactions energy: -502.831 where: short stacking energy: -208.238 Base-Backbone interact. energy: 0.638 local terms energy: -225.166596 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -699.921826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.921826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.691551 (E_RNA) where: Base-Base interactions energy: -467.325 where: short stacking energy: -221.657 Base-Backbone interact. energy: -0.451 local terms energy: -234.916154 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -61.909 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -660.106752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.106752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.910541 (E_RNA) where: Base-Base interactions energy: -458.468 where: short stacking energy: -191.229 Base-Backbone interact. energy: -0.816 local terms energy: -204.626533 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -666.024182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.024182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.865444 (E_RNA) where: Base-Base interactions energy: -456.120 where: short stacking energy: -191.350 Base-Backbone interact. energy: 1.639 local terms energy: -214.384173 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 2.841 (S_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: -625.173363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.173363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.304567 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -182.065 Base-Backbone interact. energy: 0.746 local terms energy: -193.088432 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -596.503125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.503125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.724007 (E_RNA) where: Base-Base interactions energy: -406.183 where: short stacking energy: -167.846 Base-Backbone interact. energy: -1.344 local terms energy: -191.197343 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 2.221 (S_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: 165 Temperature: 1.250000 Total energy: -589.709409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.709409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.576845 (E_RNA) where: Base-Base interactions energy: -389.116 where: short stacking energy: -164.802 Base-Backbone interact. energy: -1.167 local terms energy: -202.293849 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -547.184114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.184114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.958407 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -148.123 Base-Backbone interact. energy: -0.109 local terms energy: -167.963362 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -540.691574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.691574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964632 (E_RNA) where: Base-Base interactions energy: -362.916 where: short stacking energy: -141.363 Base-Backbone interact. energy: 1.384 local terms energy: -182.432316 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -777.568916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.568916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.308742 (E_RNA) where: Base-Base interactions energy: -537.276 where: short stacking energy: -230.792 Base-Backbone interact. energy: 1.766 local terms energy: -244.798625 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -66.585 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -719.422328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.422328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.218961 (E_RNA) where: Base-Base interactions energy: -490.279 where: short stacking energy: -198.474 Base-Backbone interact. energy: 0.125 local terms energy: -231.064978 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -701.059580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.059580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.952027 (E_RNA) where: Base-Base interactions energy: -487.498 where: short stacking energy: -204.873 Base-Backbone interact. energy: 1.552 local terms energy: -217.006441 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -62.961 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -665.198109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.198109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.425994 (E_RNA) where: Base-Base interactions energy: -467.524 where: short stacking energy: -188.188 Base-Backbone interact. energy: 1.206 local terms energy: -201.107524 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -635.981668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.981668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.795347 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -176.757 Base-Backbone interact. energy: -1.204 local terms energy: -196.135004 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -652.701303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.701303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.344165 (E_RNA) where: Base-Base interactions energy: -447.957 where: short stacking energy: -188.767 Base-Backbone interact. energy: 0.920 local terms energy: -208.307135 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -594.807458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388175 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -173.961 Base-Backbone interact. energy: 0.765 local terms energy: -183.106863 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -601.762367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.762367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.087077 (E_RNA) where: Base-Base interactions energy: -409.414 where: short stacking energy: -168.617 Base-Backbone interact. energy: 0.621 local terms energy: -195.294254 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -547.448810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.448810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.076421 (E_RNA) where: Base-Base interactions energy: -377.731 where: short stacking energy: -151.887 Base-Backbone interact. energy: -2.534 local terms energy: -170.810983 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -493.691587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.691587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.909504 (E_RNA) where: Base-Base interactions energy: -332.062 where: short stacking energy: -124.399 Base-Backbone interact. energy: -1.644 local terms energy: -161.203157 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -763.650255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.650255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.076554 (E_RNA) where: Base-Base interactions energy: -518.247 where: short stacking energy: -228.648 Base-Backbone interact. energy: -1.640 local terms energy: -246.190322 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -720.185267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.185267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.596300 (E_RNA) where: Base-Base interactions energy: -494.006 where: short stacking energy: -204.880 Base-Backbone interact. energy: -0.750 local terms energy: -226.839753 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -706.830976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.830976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.762327 (E_RNA) where: Base-Base interactions energy: -494.632 where: short stacking energy: -201.953 Base-Backbone interact. energy: -1.133 local terms energy: -212.997450 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -677.654713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.654713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.485207 (E_RNA) where: Base-Base interactions energy: -452.984 where: short stacking energy: -190.839 Base-Backbone interact. energy: -1.643 local terms energy: -224.859114 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -650.498894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.498894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.831855 (E_RNA) where: Base-Base interactions energy: -447.065 where: short stacking energy: -192.852 Base-Backbone interact. energy: 3.337 local terms energy: -208.103620 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -618.891751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.891751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.525528 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -174.508 Base-Backbone interact. energy: -1.503 local terms energy: -205.723830 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -613.466077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.466077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.081424 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -177.648 Base-Backbone interact. energy: -0.048 local terms energy: -191.222223 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -583.303246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164924 (E_RNA) where: Base-Base interactions energy: -392.977 where: short stacking energy: -158.210 Base-Backbone interact. energy: 0.883 local terms energy: -193.070624 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -545.915165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.915165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.784723 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.103 local terms energy: -154.186447 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -510.471856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.471856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.257045 (E_RNA) where: Base-Base interactions energy: -348.697 where: short stacking energy: -148.392 Base-Backbone interact. energy: 0.171 local terms energy: -167.731457 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -788.779653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.779653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.934345 (E_RNA) where: Base-Base interactions energy: -533.072 where: short stacking energy: -235.988 Base-Backbone interact. energy: -3.621 local terms energy: -254.240673 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -747.534391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.534391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.970031 (E_RNA) where: Base-Base interactions energy: -509.591 where: short stacking energy: -204.461 Base-Backbone interact. energy: -0.801 local terms energy: -239.577291 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -705.761294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.761294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.431410 (E_RNA) where: Base-Base interactions energy: -493.337 where: short stacking energy: -179.608 Base-Backbone interact. energy: -0.783 local terms energy: -214.312034 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -57.189 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -674.122325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.122325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.023351 (E_RNA) where: Base-Base interactions energy: -469.374 where: short stacking energy: -185.887 Base-Backbone interact. energy: -1.023 local terms energy: -205.625782 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -649.429263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.429263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.525037 (E_RNA) where: Base-Base interactions energy: -450.706 where: short stacking energy: -193.143 Base-Backbone interact. energy: -1.215 local terms energy: -200.603756 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -631.314309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.314309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.940565 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -178.455 Base-Backbone interact. energy: 0.288 local terms energy: -203.892770 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -599.018340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.018340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457356 (E_RNA) where: Base-Base interactions energy: -406.255 where: short stacking energy: -163.101 Base-Backbone interact. energy: -1.314 local terms energy: -193.888094 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -615.165415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.165415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.917558 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -185.303 Base-Backbone interact. energy: -1.061 local terms energy: -193.774419 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -556.965470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.965470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.106223 (E_RNA) where: Base-Base interactions energy: -370.939 where: short stacking energy: -160.318 Base-Backbone interact. energy: -1.359 local terms energy: -186.808305 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -505.091678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.091678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.468056 (E_RNA) where: Base-Base interactions energy: -325.497 where: short stacking energy: -140.088 Base-Backbone interact. energy: -1.222 local terms energy: -180.748874 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -780.653167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.653167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.040214 (E_RNA) where: Base-Base interactions energy: -529.888 where: short stacking energy: -235.158 Base-Backbone interact. energy: 0.635 local terms energy: -254.787035 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -67.350 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -712.442112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.442112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.932798 (E_RNA) where: Base-Base interactions energy: -490.578 where: short stacking energy: -207.808 Base-Backbone interact. energy: -1.268 local terms energy: -224.086878 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -58.837 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -707.168805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.168805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.983499 (E_RNA) where: Base-Base interactions energy: -466.292 where: short stacking energy: -190.053 Base-Backbone interact. energy: 0.194 local terms energy: -242.886147 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -681.022068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.022068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.121169 (E_RNA) where: Base-Base interactions energy: -465.843 where: short stacking energy: -199.449 Base-Backbone interact. energy: 0.844 local terms energy: -218.121205 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -658.337381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.337381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.981903 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -177.187 Base-Backbone interact. energy: -0.623 local terms energy: -221.618611 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -636.642918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.642918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.338355 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -196.565 Base-Backbone interact. energy: -0.428 local terms energy: -208.774465 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -619.300967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.300967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.768373 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -183.404 Base-Backbone interact. energy: -1.687 local terms energy: -193.618515 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 3.467 (S_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: 169 Temperature: 1.250000 Total energy: -624.473169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.473169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.272850 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -198.531 Base-Backbone interact. energy: 2.306 local terms energy: -200.600342 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -542.160765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.160765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.401372 (E_RNA) where: Base-Base interactions energy: -347.063 where: short stacking energy: -143.349 Base-Backbone interact. energy: 0.643 local terms energy: -196.981904 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -504.412176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.412176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.317343 (E_RNA) where: Base-Base interactions energy: -354.399 where: short stacking energy: -151.707 Base-Backbone interact. energy: -2.193 local terms energy: -152.725493 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -761.598470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.598470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.777399 (E_RNA) where: Base-Base interactions energy: -518.345 where: short stacking energy: -215.904 Base-Backbone interact. energy: -0.279 local terms energy: -245.153573 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 2.179 (S_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: 170 Temperature: 0.950000 Total energy: -730.540173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.540173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.364908 (E_RNA) where: Base-Base interactions energy: -517.232 where: short stacking energy: -213.288 Base-Backbone interact. energy: -1.036 local terms energy: -214.096614 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -722.698821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.698821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.551019 (E_RNA) where: Base-Base interactions energy: -520.501 where: short stacking energy: -208.389 Base-Backbone interact. energy: -0.125 local terms energy: -203.924442 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -56.025 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -653.219423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.219423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.810736 (E_RNA) where: Base-Base interactions energy: -443.537 where: short stacking energy: -180.200 Base-Backbone interact. energy: -1.240 local terms energy: -211.033846 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: 2.591 (S_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: 170 Temperature: 1.100000 Total energy: -668.136153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.136153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.233286 (E_RNA) where: Base-Base interactions energy: -466.191 where: short stacking energy: -193.527 Base-Backbone interact. energy: -1.016 local terms energy: -203.025612 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -606.049223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.049223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.757785 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -170.817 Base-Backbone interact. energy: 0.747 local terms energy: -212.335776 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -579.005237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.030305 (E_RNA) where: Base-Base interactions energy: -410.015 where: short stacking energy: -169.537 Base-Backbone interact. energy: -1.151 local terms energy: -169.864016 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -585.591680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545151 (E_RNA) where: Base-Base interactions energy: -408.109 where: short stacking energy: -168.258 Base-Backbone interact. energy: -2.754 local terms energy: -176.682662 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -565.746447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.746447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482447 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.172 local terms energy: -191.927446 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -547.582928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.582928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.646393 (E_RNA) where: Base-Base interactions energy: -376.971 where: short stacking energy: -148.959 Base-Backbone interact. energy: -1.164 local terms energy: -172.512013 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -760.391281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.391281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.337602 (E_RNA) where: Base-Base interactions energy: -513.182 where: short stacking energy: -208.951 Base-Backbone interact. energy: 1.549 local terms energy: -251.704418 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -702.028854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.028854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.275511 (E_RNA) where: Base-Base interactions energy: -482.560 where: short stacking energy: -188.683 Base-Backbone interact. energy: -0.904 local terms energy: -220.811864 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -708.758353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.758353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.600501 (E_RNA) where: Base-Base interactions energy: -490.225 where: short stacking energy: -203.952 Base-Backbone interact. energy: 1.349 local terms energy: -221.724001 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -677.122083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.122083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.567232 (E_RNA) where: Base-Base interactions energy: -457.281 where: short stacking energy: -199.520 Base-Backbone interact. energy: -0.086 local terms energy: -222.200058 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -635.530669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.530669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.426948 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -186.884 Base-Backbone interact. energy: -1.655 local terms energy: -198.819820 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -626.815547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.815547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.419875 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -177.432 Base-Backbone interact. energy: -1.434 local terms energy: -210.114336 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -585.882408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708367 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -168.562 Base-Backbone interact. energy: -1.604 local terms energy: -186.290214 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -577.111152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617473 (E_RNA) where: Base-Base interactions energy: -379.727 where: short stacking energy: -149.718 Base-Backbone interact. energy: -0.867 local terms energy: -199.023396 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -549.629076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.629076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972539 (E_RNA) where: Base-Base interactions energy: -382.680 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.766 local terms energy: -168.527124 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -511.273167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.273167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.081604 (E_RNA) where: Base-Base interactions energy: -337.551 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.835 local terms energy: -176.696232 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 3.808 (S_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: 172 Temperature: 0.900000 Total energy: -750.660729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.660729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.679146 (E_RNA) where: Base-Base interactions energy: -502.839 where: short stacking energy: -218.298 Base-Backbone interact. energy: -1.652 local terms energy: -248.187740 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -61.873 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -731.953497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.953497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.745998 (E_RNA) where: Base-Base interactions energy: -517.169 where: short stacking energy: -206.078 Base-Backbone interact. energy: -1.159 local terms energy: -217.418311 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -685.719501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.719501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.724379 (E_RNA) where: Base-Base interactions energy: -458.921 where: short stacking energy: -189.485 Base-Backbone interact. energy: -1.086 local terms energy: -227.716658 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -57.364 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -673.063514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.063514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.922756 (E_RNA) where: Base-Base interactions energy: -444.918 where: short stacking energy: -194.787 Base-Backbone interact. energy: -1.052 local terms energy: -229.952970 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -651.189693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.189693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.774242 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -200.681 Base-Backbone interact. energy: -0.173 local terms energy: -214.532278 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -638.588013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.588013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.336350 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -179.573 Base-Backbone interact. energy: 2.127 local terms energy: -217.589301 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -594.757217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.757217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.963978 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -166.065 Base-Backbone interact. energy: 0.355 local terms energy: -179.444653 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -589.700685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.182107 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -162.702 Base-Backbone interact. energy: 3.800 local terms energy: -184.158806 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -536.934522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.934522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.064813 (E_RNA) where: Base-Base interactions energy: -358.261 where: short stacking energy: -136.454 Base-Backbone interact. energy: -0.901 local terms energy: -180.902941 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -537.452139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.452139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491392 (E_RNA) where: Base-Base interactions energy: -378.017 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.612 local terms energy: -161.862729 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -752.802691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.802691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.448023 (E_RNA) where: Base-Base interactions energy: -519.227 where: short stacking energy: -222.073 Base-Backbone interact. energy: 0.052 local terms energy: -236.272766 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -60.955 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -721.924721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.924721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.777032 (E_RNA) where: Base-Base interactions energy: -511.964 where: short stacking energy: -205.246 Base-Backbone interact. energy: 0.530 local terms energy: -213.343544 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -710.826397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.826397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.749592 (E_RNA) where: Base-Base interactions energy: -469.710 where: short stacking energy: -185.365 Base-Backbone interact. energy: -1.354 local terms energy: -241.685535 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -676.746732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.746732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.745273 (E_RNA) where: Base-Base interactions energy: -456.615 where: short stacking energy: -205.578 Base-Backbone interact. energy: 0.758 local terms energy: -222.888281 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -633.632985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.632985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.907547 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -176.260 Base-Backbone interact. energy: -1.638 local terms energy: -208.752758 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -55.696 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -633.510345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.510345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.654419 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -179.311 Base-Backbone interact. energy: 0.409 local terms energy: -205.373687 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -53.344 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -615.070054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.070054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.820283 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -157.033 Base-Backbone interact. energy: 1.141 local terms energy: -214.010953 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -557.294075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.294075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.713488 (E_RNA) where: Base-Base interactions energy: -390.583 where: short stacking energy: -152.147 Base-Backbone interact. energy: -1.272 local terms energy: -168.857639 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -549.808136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.867585 (E_RNA) where: Base-Base interactions energy: -372.660 where: short stacking energy: -144.482 Base-Backbone interact. energy: 0.737 local terms energy: -178.944755 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -516.561068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.561068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.974923 (E_RNA) where: Base-Base interactions energy: -335.664 where: short stacking energy: -132.020 Base-Backbone interact. energy: 0.072 local terms energy: -182.383605 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -765.253346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.253346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.004904 (E_RNA) where: Base-Base interactions energy: -531.039 where: short stacking energy: -213.810 Base-Backbone interact. energy: -1.295 local terms energy: -235.671046 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: 2.752 (S_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: 174 Temperature: 0.950000 Total energy: -751.451077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.451077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.705142 (E_RNA) where: Base-Base interactions energy: -527.446 where: short stacking energy: -223.182 Base-Backbone interact. energy: -0.395 local terms energy: -226.864049 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -720.774706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.774706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.479871 (E_RNA) where: Base-Base interactions energy: -482.399 where: short stacking energy: -205.318 Base-Backbone interact. energy: -0.771 local terms energy: -240.309723 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -665.583290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.583290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.504527 (E_RNA) where: Base-Base interactions energy: -452.155 where: short stacking energy: -188.377 Base-Backbone interact. energy: -0.392 local terms energy: -215.957649 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -626.356749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.356749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.477551 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -184.877 Base-Backbone interact. energy: -1.234 local terms energy: -192.564996 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -609.084824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.084824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.708130 (E_RNA) where: Base-Base interactions energy: -403.409 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.393 local terms energy: -207.906689 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -613.182604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.182604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.548314 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -172.622 Base-Backbone interact. energy: 1.211 local terms energy: -194.789960 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -577.833536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.833536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719511 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -162.656 Base-Backbone interact. energy: 2.209 local terms energy: -180.312346 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 1.886 (S_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: 174 Temperature: 1.300000 Total energy: -569.136306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941903 (E_RNA) where: Base-Base interactions energy: -374.299 where: short stacking energy: -157.251 Base-Backbone interact. energy: -1.309 local terms energy: -194.332968 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -508.660376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.660376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.069430 (E_RNA) where: Base-Base interactions energy: -329.391 where: short stacking energy: -142.336 Base-Backbone interact. energy: 0.585 local terms energy: -182.263327 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -759.645436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.645436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.875008 (E_RNA) where: Base-Base interactions energy: -512.584 where: short stacking energy: -221.673 Base-Backbone interact. energy: 1.652 local terms energy: -250.942525 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -743.117981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.117981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.475304 (E_RNA) where: Base-Base interactions energy: -505.117 where: short stacking energy: -210.533 Base-Backbone interact. energy: -0.443 local terms energy: -240.914993 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -65.110 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -707.031216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.031216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.968195 (E_RNA) where: Base-Base interactions energy: -486.072 where: short stacking energy: -201.228 Base-Backbone interact. energy: 1.151 local terms energy: -224.046514 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -57.458 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -675.210018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.210018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.563021 (E_RNA) where: Base-Base interactions energy: -464.659 where: short stacking energy: -205.581 Base-Backbone interact. energy: -0.745 local terms energy: -211.159236 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -634.604986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.604986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.868067 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -190.027 Base-Backbone interact. energy: -0.849 local terms energy: -198.157989 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -633.282178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.282178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.991716 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -192.153 Base-Backbone interact. energy: 1.305 local terms energy: -195.625644 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -603.448033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.448033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039097 (E_RNA) where: Base-Base interactions energy: -414.290 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.287 local terms energy: -190.462109 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -581.075142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.075142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.097025 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.069 local terms energy: -179.533544 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -560.131386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.131386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.576730 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -157.717 Base-Backbone interact. energy: 1.048 local terms energy: -176.467552 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -478.627455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.627455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.806631 (E_RNA) where: Base-Base interactions energy: -319.421 where: short stacking energy: -124.412 Base-Backbone interact. energy: -0.010 local terms energy: -160.376056 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -740.027742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.027742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.840193 (E_RNA) where: Base-Base interactions energy: -518.955 where: short stacking energy: -217.372 Base-Backbone interact. energy: -0.557 local terms energy: -223.327946 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -727.517283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.517283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.110221 (E_RNA) where: Base-Base interactions energy: -487.612 where: short stacking energy: -206.499 Base-Backbone interact. energy: -0.626 local terms energy: -242.872486 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -62.392 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -703.854859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.854859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.738193 (E_RNA) where: Base-Base interactions energy: -495.438 where: short stacking energy: -187.578 Base-Backbone interact. energy: 2.333 local terms energy: -212.632528 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -57.752 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -658.408109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.408109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.091168 (E_RNA) where: Base-Base interactions energy: -450.366 where: short stacking energy: -189.306 Base-Backbone interact. energy: 0.928 local terms energy: -211.653105 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -639.297380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.297380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.781414 (E_RNA) where: Base-Base interactions energy: -419.951 where: short stacking energy: -176.731 Base-Backbone interact. energy: -0.417 local terms energy: -221.413032 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -599.031268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.865709 (E_RNA) where: Base-Base interactions energy: -413.298 where: short stacking energy: -176.439 Base-Backbone interact. energy: -0.485 local terms energy: -190.083220 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 4.834 (S_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: 176 Temperature: 1.200000 Total energy: -590.344831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.344831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.074444 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -163.228 Base-Backbone interact. energy: 0.818 local terms energy: -187.517207 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -567.424449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.424449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.189184 (E_RNA) where: Base-Base interactions energy: -381.618 where: short stacking energy: -158.804 Base-Backbone interact. energy: 0.353 local terms energy: -186.924874 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -567.862371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.862371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.046764 (E_RNA) where: Base-Base interactions energy: -399.874 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.340 local terms energy: -170.833099 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -477.025072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.025072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.225955 (E_RNA) where: Base-Base interactions energy: -318.834 where: short stacking energy: -136.512 Base-Backbone interact. energy: -1.350 local terms energy: -164.041972 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -736.822537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.822537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.523569 (E_RNA) where: Base-Base interactions energy: -496.472 where: short stacking energy: -201.130 Base-Backbone interact. energy: -0.874 local terms energy: -242.177552 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -724.948340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.948340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.264893 (E_RNA) where: Base-Base interactions energy: -486.642 where: short stacking energy: -209.051 Base-Backbone interact. energy: -1.374 local terms energy: -239.248998 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -722.744779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.744779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.951491 (E_RNA) where: Base-Base interactions energy: -501.097 where: short stacking energy: -207.091 Base-Backbone interact. energy: 0.023 local terms energy: -223.877722 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -60.203 Dist. restrs. and SS energy: 2.207 (S_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: 177 Temperature: 1.050000 Total energy: -690.679091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.679091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.651383 (E_RNA) where: Base-Base interactions energy: -471.116 where: short stacking energy: -210.349 Base-Backbone interact. energy: -0.209 local terms energy: -222.326928 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -59.590 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -655.010573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.010573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.207001 (E_RNA) where: Base-Base interactions energy: -460.021 where: short stacking energy: -183.817 Base-Backbone interact. energy: -0.944 local terms energy: -196.242062 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -628.922031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.922031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.668001 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -181.552 Base-Backbone interact. energy: 0.569 local terms energy: -199.309417 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -589.365472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430749 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.627 local terms energy: -173.599927 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -587.049215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371601 (E_RNA) where: Base-Base interactions energy: -404.538 where: short stacking energy: -167.647 Base-Backbone interact. energy: 0.326 local terms energy: -184.159311 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -539.231279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.231279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.389547 (E_RNA) where: Base-Base interactions energy: -373.636 where: short stacking energy: -148.837 Base-Backbone interact. energy: -2.780 local terms energy: -166.973444 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -438.245645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.245645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.485510 (E_RNA) where: Base-Base interactions energy: -302.499 where: short stacking energy: -111.981 Base-Backbone interact. energy: -0.832 local terms energy: -136.155108 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -774.605704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.605704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.009898 (E_RNA) where: Base-Base interactions energy: -541.443 where: short stacking energy: -223.422 Base-Backbone interact. energy: -0.186 local terms energy: -236.380936 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -708.506589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.506589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.007477 (E_RNA) where: Base-Base interactions energy: -483.301 where: short stacking energy: -180.424 Base-Backbone interact. energy: -1.448 local terms energy: -226.258125 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -708.846268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.846268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.762836 (E_RNA) where: Base-Base interactions energy: -468.676 where: short stacking energy: -191.514 Base-Backbone interact. energy: -0.568 local terms energy: -242.519265 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -716.778655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.778655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.776638 (E_RNA) where: Base-Base interactions energy: -499.501 where: short stacking energy: -212.889 Base-Backbone interact. energy: 0.233 local terms energy: -220.509050 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -637.720119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.720119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.944848 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -171.263 Base-Backbone interact. energy: 0.824 local terms energy: -204.630194 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -633.936052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.936052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.965180 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -181.061 Base-Backbone interact. energy: -0.331 local terms energy: -194.469154 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -611.105271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.105271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.453868 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -156.093 Base-Backbone interact. energy: -2.195 local terms energy: -201.339021 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -584.680976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414910 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.652 local terms energy: -199.984617 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -527.309071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.309071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.653574 (E_RNA) where: Base-Base interactions energy: -350.413 where: short stacking energy: -138.726 Base-Backbone interact. energy: -1.397 local terms energy: -176.843368 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -486.663899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.663899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.519050 (E_RNA) where: Base-Base interactions energy: -321.545 where: short stacking energy: -119.289 Base-Backbone interact. energy: 2.398 local terms energy: -169.371988 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -768.424618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.424618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.588027 (E_RNA) where: Base-Base interactions energy: -536.102 where: short stacking energy: -207.249 Base-Backbone interact. energy: -1.472 local terms energy: -233.014059 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -728.756361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.756361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.717582 (E_RNA) where: Base-Base interactions energy: -503.688 where: short stacking energy: -219.646 Base-Backbone interact. energy: -2.307 local terms energy: -225.722364 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -67.239 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -704.795978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.795978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.526089 (E_RNA) where: Base-Base interactions energy: -490.184 where: short stacking energy: -209.021 Base-Backbone interact. energy: -1.907 local terms energy: -214.435443 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -694.918485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.918485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.677883 (E_RNA) where: Base-Base interactions energy: -475.396 where: short stacking energy: -196.466 Base-Backbone interact. energy: 0.554 local terms energy: -223.835228 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -658.340392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.340392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.521653 (E_RNA) where: Base-Base interactions energy: -456.594 where: short stacking energy: -187.259 Base-Backbone interact. energy: 0.198 local terms energy: -204.125672 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -628.723002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.723002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.469292 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -182.162 Base-Backbone interact. energy: -0.778 local terms energy: -197.255680 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -589.839044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.839044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.448925 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -159.513 Base-Backbone interact. energy: 0.320 local terms energy: -186.133398 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -569.537293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.537293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313039 (E_RNA) where: Base-Base interactions energy: -388.140 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.354 local terms energy: -185.819992 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -536.994377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.994377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.706093 (E_RNA) where: Base-Base interactions energy: -368.887 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.368 local terms energy: -169.451373 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -530.964783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.964783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.749180 (E_RNA) where: Base-Base interactions energy: -377.927 where: short stacking energy: -146.730 Base-Backbone interact. energy: -1.202 local terms energy: -154.620491 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -749.884162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.884162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.803769 (E_RNA) where: Base-Base interactions energy: -509.317 where: short stacking energy: -198.883 Base-Backbone interact. energy: -0.884 local terms energy: -242.602597 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: 2.920 (S_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: 180 Temperature: 0.950000 Total energy: -740.885429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.885429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.778394 (E_RNA) where: Base-Base interactions energy: -515.144 where: short stacking energy: -201.399 Base-Backbone interact. energy: -0.585 local terms energy: -228.049575 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -710.793847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.793847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.981802 (E_RNA) where: Base-Base interactions energy: -485.334 where: short stacking energy: -205.569 Base-Backbone interact. energy: -1.167 local terms energy: -227.480645 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -63.032 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -687.459650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.459650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.952940 (E_RNA) where: Base-Base interactions energy: -469.285 where: short stacking energy: -207.431 Base-Backbone interact. energy: -2.212 local terms energy: -218.455867 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -55.715 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -669.022066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.022066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.593289 (E_RNA) where: Base-Base interactions energy: -449.373 where: short stacking energy: -204.629 Base-Backbone interact. energy: -0.960 local terms energy: -221.260074 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -632.854289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.854289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.061706 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -173.210 Base-Backbone interact. energy: 0.670 local terms energy: -206.852331 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -577.719885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.002882 (E_RNA) where: Base-Base interactions energy: -392.277 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.902 local terms energy: -186.823843 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -566.311172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.311172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696149 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -159.102 Base-Backbone interact. energy: 4.284 local terms energy: -184.024285 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -511.647410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.647410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.600495 (E_RNA) where: Base-Base interactions energy: -342.569 where: short stacking energy: -133.574 Base-Backbone interact. energy: 0.493 local terms energy: -173.524568 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -519.956040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.956040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.098348 (E_RNA) where: Base-Base interactions energy: -366.586 where: short stacking energy: -155.790 Base-Backbone interact. energy: -1.629 local terms energy: -154.884151 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -750.229930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.229930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.189891 (E_RNA) where: Base-Base interactions energy: -520.433 where: short stacking energy: -225.423 Base-Backbone interact. energy: -0.681 local terms energy: -232.075191 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -735.619583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.619583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.457792 (E_RNA) where: Base-Base interactions energy: -517.685 where: short stacking energy: -216.121 Base-Backbone interact. energy: 0.339 local terms energy: -221.111866 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -712.852901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.852901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.051985 (E_RNA) where: Base-Base interactions energy: -480.265 where: short stacking energy: -212.711 Base-Backbone interact. energy: -1.468 local terms energy: -234.319364 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -60.037 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -673.324746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.324746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.500550 (E_RNA) where: Base-Base interactions energy: -451.086 where: short stacking energy: -180.362 Base-Backbone interact. energy: -1.899 local terms energy: -222.515265 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -646.290785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.290785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.919823 (E_RNA) where: Base-Base interactions energy: -452.506 where: short stacking energy: -201.870 Base-Backbone interact. energy: -0.268 local terms energy: -196.146613 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -625.878272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.878272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.735626 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -177.568 Base-Backbone interact. energy: -0.362 local terms energy: -211.198725 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -591.020971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.020971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254053 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.207 local terms energy: -200.001360 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -572.046920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.046920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686362 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -175.636 Base-Backbone interact. energy: -0.843 local terms energy: -172.922076 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -531.356188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.356188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.615762 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -140.549 Base-Backbone interact. energy: 1.012 local terms energy: -165.303339 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 4.260 (S_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: 181 Temperature: 1.350000 Total energy: -534.994054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.994054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.141833 (E_RNA) where: Base-Base interactions energy: -368.568 where: short stacking energy: -140.060 Base-Backbone interact. energy: -1.125 local terms energy: -166.448366 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -745.217708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.217708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.049729 (E_RNA) where: Base-Base interactions energy: -506.129 where: short stacking energy: -208.620 Base-Backbone interact. energy: 0.286 local terms energy: -242.206430 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -718.761833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.761833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.192630 (E_RNA) where: Base-Base interactions energy: -486.520 where: short stacking energy: -210.726 Base-Backbone interact. energy: -0.573 local terms energy: -235.099409 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -680.439855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.439855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.087455 (E_RNA) where: Base-Base interactions energy: -478.118 where: short stacking energy: -191.776 Base-Backbone interact. energy: -2.274 local terms energy: -202.695313 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -698.236622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.236622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.471590 (E_RNA) where: Base-Base interactions energy: -476.844 where: short stacking energy: -184.441 Base-Backbone interact. energy: -0.748 local terms energy: -223.879404 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -667.508129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.508129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.982777 (E_RNA) where: Base-Base interactions energy: -447.778 where: short stacking energy: -198.078 Base-Backbone interact. energy: -0.485 local terms energy: -221.720237 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -610.629471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.629471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.966171 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -182.992 Base-Backbone interact. energy: 4.866 local terms energy: -191.408357 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -620.985599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.985599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.349848 (E_RNA) where: Base-Base interactions energy: -408.553 where: short stacking energy: -163.163 Base-Backbone interact. energy: -1.047 local terms energy: -213.750486 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -577.727925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.727925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776243 (E_RNA) where: Base-Base interactions energy: -404.814 where: short stacking energy: -155.289 Base-Backbone interact. energy: 5.363 local terms energy: -180.326070 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -544.606257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.606257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.092589 (E_RNA) where: Base-Base interactions energy: -360.683 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.821 local terms energy: -189.589250 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -512.024930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.024930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.758170 (E_RNA) where: Base-Base interactions energy: -342.880 where: short stacking energy: -137.839 Base-Backbone interact. energy: 0.483 local terms energy: -172.361529 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -732.505592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.505592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.766892 (E_RNA) where: Base-Base interactions energy: -502.787 where: short stacking energy: -202.685 Base-Backbone interact. energy: 0.350 local terms energy: -233.329489 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -57.468 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -724.952252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.952252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.065038 (E_RNA) where: Base-Base interactions energy: -513.224 where: short stacking energy: -211.558 Base-Backbone interact. energy: -1.779 local terms energy: -213.062620 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -687.895519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.895519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.302110 (E_RNA) where: Base-Base interactions energy: -471.246 where: short stacking energy: -194.457 Base-Backbone interact. energy: -0.949 local terms energy: -218.107506 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -703.141798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.141798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.765971 (E_RNA) where: Base-Base interactions energy: -490.608 where: short stacking energy: -195.077 Base-Backbone interact. energy: -2.229 local terms energy: -211.928325 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -638.008652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.008652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.286919 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -185.575 Base-Backbone interact. energy: -0.783 local terms energy: -215.658674 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -638.220476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.220476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.762029 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -173.033 Base-Backbone interact. energy: -1.649 local terms energy: -203.657750 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -588.400582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.169371 (E_RNA) where: Base-Base interactions energy: -401.634 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.208 local terms energy: -188.327325 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -584.412408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.412408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.927564 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -161.273 Base-Backbone interact. energy: 7.093 local terms energy: -166.709369 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -545.300197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.300197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.389580 (E_RNA) where: Base-Base interactions energy: -380.864 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.836 local terms energy: -165.689447 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -502.860127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.860127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.597652 (E_RNA) where: Base-Base interactions energy: -342.440 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.227 local terms energy: -166.930753 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -764.698837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.698837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.850723 (E_RNA) where: Base-Base interactions energy: -526.451 where: short stacking energy: -212.867 Base-Backbone interact. energy: 0.653 local terms energy: -241.053023 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -57.910 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -710.026255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.026255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.938660 (E_RNA) where: Base-Base interactions energy: -471.833 where: short stacking energy: -190.391 Base-Backbone interact. energy: -1.373 local terms energy: -239.733160 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -703.525208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.525208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.434052 (E_RNA) where: Base-Base interactions energy: -478.256 where: short stacking energy: -191.219 Base-Backbone interact. energy: -1.598 local terms energy: -225.579906 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -57.970 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -662.761482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.761482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.652455 (E_RNA) where: Base-Base interactions energy: -466.131 where: short stacking energy: -194.278 Base-Backbone interact. energy: -1.369 local terms energy: -197.152751 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -654.085044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.085044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.875734 (E_RNA) where: Base-Base interactions energy: -466.383 where: short stacking energy: -183.968 Base-Backbone interact. energy: 2.716 local terms energy: -193.208612 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -613.187436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.187436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.432323 (E_RNA) where: Base-Base interactions energy: -398.925 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.910 local terms energy: -214.597139 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -605.773973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.773973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.799386 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -166.681 Base-Backbone interact. energy: -1.732 local terms energy: -198.697841 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -568.782267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.782267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.478904 (E_RNA) where: Base-Base interactions energy: -391.609 where: short stacking energy: -158.663 Base-Backbone interact. energy: -2.150 local terms energy: -176.720194 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -580.195564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751624 (E_RNA) where: Base-Base interactions energy: -394.036 where: short stacking energy: -158.965 Base-Backbone interact. energy: 1.326 local terms energy: -190.041073 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -535.376318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.376318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.552574 (E_RNA) where: Base-Base interactions energy: -370.554 where: short stacking energy: -160.300 Base-Backbone interact. energy: -1.017 local terms energy: -165.981600 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -767.362467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.362467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.084573 (E_RNA) where: Base-Base interactions energy: -534.635 where: short stacking energy: -202.084 Base-Backbone interact. energy: -1.078 local terms energy: -233.371634 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -708.936367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.936367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.616711 (E_RNA) where: Base-Base interactions energy: -478.980 where: short stacking energy: -190.349 Base-Backbone interact. energy: 0.411 local terms energy: -232.047182 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -719.356469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.356469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.793357 (E_RNA) where: Base-Base interactions energy: -487.322 where: short stacking energy: -191.347 Base-Backbone interact. energy: -0.661 local terms energy: -234.809934 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -678.944532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.944532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.217533 (E_RNA) where: Base-Base interactions energy: -451.712 where: short stacking energy: -197.789 Base-Backbone interact. energy: -2.576 local terms energy: -226.929391 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -690.997265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.997265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.115510 (E_RNA) where: Base-Base interactions energy: -458.204 where: short stacking energy: -185.015 Base-Backbone interact. energy: -1.963 local terms energy: -232.948560 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -60.519 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -603.183272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.183272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556421 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -178.372 Base-Backbone interact. energy: 3.639 local terms energy: -190.477239 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -600.800021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.800021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.795986 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -160.833 Base-Backbone interact. energy: -2.032 local terms energy: -194.184221 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -586.052548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.052548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439845 (E_RNA) where: Base-Base interactions energy: -401.108 where: short stacking energy: -160.013 Base-Backbone interact. energy: 1.864 local terms energy: -188.195066 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -545.471765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.471765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.911826 (E_RNA) where: Base-Base interactions energy: -388.150 where: short stacking energy: -154.106 Base-Backbone interact. energy: 0.474 local terms energy: -161.236376 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -539.683913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.683913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.774328 (E_RNA) where: Base-Base interactions energy: -372.842 where: short stacking energy: -143.652 Base-Backbone interact. energy: -1.045 local terms energy: -168.887564 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -756.739031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.739031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.554392 (E_RNA) where: Base-Base interactions energy: -531.452 where: short stacking energy: -211.394 Base-Backbone interact. energy: -0.063 local terms energy: -228.039593 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -56.130 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -733.623074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.623074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.785401 (E_RNA) where: Base-Base interactions energy: -509.738 where: short stacking energy: -213.452 Base-Backbone interact. energy: -0.539 local terms energy: -225.508206 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -59.910 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -692.147064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.147064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.774306 (E_RNA) where: Base-Base interactions energy: -471.429 where: short stacking energy: -177.262 Base-Backbone interact. energy: -1.054 local terms energy: -222.291814 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -667.370088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.370088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.687376 (E_RNA) where: Base-Base interactions energy: -463.865 where: short stacking energy: -203.961 Base-Backbone interact. energy: -0.708 local terms energy: -206.114625 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: 3.317 (S_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: 186 Temperature: 1.100000 Total energy: -670.895706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.895706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.144738 (E_RNA) where: Base-Base interactions energy: -463.128 where: short stacking energy: -188.353 Base-Backbone interact. energy: -0.463 local terms energy: -209.554005 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 2.249 (S_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: 186 Temperature: 1.150000 Total energy: -618.856362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.856362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.200219 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -178.205 Base-Backbone interact. energy: -0.424 local terms energy: -211.551185 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -606.436605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.436605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.016927 (E_RNA) where: Base-Base interactions energy: -430.004 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.076 local terms energy: -177.936996 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -595.257239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.257239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.164518 (E_RNA) where: Base-Base interactions energy: -427.900 where: short stacking energy: -156.517 Base-Backbone interact. energy: -1.528 local terms energy: -167.736394 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -552.114483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.114483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.404873 (E_RNA) where: Base-Base interactions energy: -387.163 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.249 local terms energy: -168.992509 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 4.290 (S_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: 186 Temperature: 1.350000 Total energy: -534.495410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.495410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343269 (E_RNA) where: Base-Base interactions energy: -355.889 where: short stacking energy: -153.947 Base-Backbone interact. energy: 2.339 local terms energy: -182.793442 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -743.219213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.219213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.447508 (E_RNA) where: Base-Base interactions energy: -499.811 where: short stacking energy: -214.054 Base-Backbone interact. energy: 1.213 local terms energy: -246.848921 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -722.868554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.868554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.346700 (E_RNA) where: Base-Base interactions energy: -502.069 where: short stacking energy: -186.545 Base-Backbone interact. energy: 2.684 local terms energy: -225.962166 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -699.527256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.527256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.402673 (E_RNA) where: Base-Base interactions energy: -487.860 where: short stacking energy: -195.806 Base-Backbone interact. energy: -0.863 local terms energy: -213.680409 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -697.316534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.316534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.430675 (E_RNA) where: Base-Base interactions energy: -484.993 where: short stacking energy: -190.214 Base-Backbone interact. energy: 2.089 local terms energy: -216.527108 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -659.522707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.522707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.203955 (E_RNA) where: Base-Base interactions energy: -460.403 where: short stacking energy: -198.339 Base-Backbone interact. energy: 1.475 local terms energy: -202.276059 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -60.302 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -627.445864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.445864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.535473 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -174.940 Base-Backbone interact. energy: -2.507 local terms energy: -185.034035 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -607.651267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.651267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.811669 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -175.989 Base-Backbone interact. energy: -0.912 local terms energy: -190.333078 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -544.591407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.591407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.547325 (E_RNA) where: Base-Base interactions energy: -365.915 where: short stacking energy: -143.423 Base-Backbone interact. energy: 0.031 local terms energy: -182.663415 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -535.358712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.358712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.275534 (E_RNA) where: Base-Base interactions energy: -370.003 where: short stacking energy: -148.081 Base-Backbone interact. energy: -2.005 local terms energy: -165.267657 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -497.753962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.753962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.267613 (E_RNA) where: Base-Base interactions energy: -340.950 where: short stacking energy: -132.925 Base-Backbone interact. energy: -1.277 local terms energy: -159.040932 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -749.917380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.917380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.896160 (E_RNA) where: Base-Base interactions energy: -518.507 where: short stacking energy: -209.124 Base-Backbone interact. energy: -2.587 local terms energy: -230.802794 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -741.094243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.094243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.979933 (E_RNA) where: Base-Base interactions energy: -515.567 where: short stacking energy: -193.669 Base-Backbone interact. energy: -1.268 local terms energy: -226.145313 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -707.738147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.738147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.605680 (E_RNA) where: Base-Base interactions energy: -480.552 where: short stacking energy: -211.314 Base-Backbone interact. energy: 0.825 local terms energy: -229.879140 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -688.828940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.828940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.202079 (E_RNA) where: Base-Base interactions energy: -465.791 where: short stacking energy: -189.609 Base-Backbone interact. energy: 0.384 local terms energy: -226.794255 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -643.901669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.901669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.063519 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.567 local terms energy: -212.062127 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -623.351194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.351194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.149595 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -174.251 Base-Backbone interact. energy: -1.360 local terms energy: -189.495120 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -598.048913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637664 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -170.409 Base-Backbone interact. energy: -1.471 local terms energy: -200.169507 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -605.933202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.933202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.195727 (E_RNA) where: Base-Base interactions energy: -413.406 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.766 local terms energy: -195.023614 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -596.053638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.053638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.577361 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -165.841 Base-Backbone interact. energy: 1.143 local terms energy: -172.520401 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -491.815219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.815219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.834808 (E_RNA) where: Base-Base interactions energy: -319.385 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.631 local terms energy: -176.818179 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -740.238169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.238169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.945091 (E_RNA) where: Base-Base interactions energy: -517.636 where: short stacking energy: -215.596 Base-Backbone interact. energy: 1.722 local terms energy: -226.031708 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -725.798625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.798625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.264847 (E_RNA) where: Base-Base interactions energy: -495.744 where: short stacking energy: -207.911 Base-Backbone interact. energy: -1.197 local terms energy: -230.323773 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -60.845 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -735.323605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.323605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.693235 (E_RNA) where: Base-Base interactions energy: -514.351 where: short stacking energy: -196.155 Base-Backbone interact. energy: 4.149 local terms energy: -227.490980 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -56.941 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -686.137502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.137502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.171696 (E_RNA) where: Base-Base interactions energy: -464.876 where: short stacking energy: -197.719 Base-Backbone interact. energy: 0.204 local terms energy: -224.499492 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -644.084747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.084747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.402997 (E_RNA) where: Base-Base interactions energy: -440.909 where: short stacking energy: -192.635 Base-Backbone interact. energy: -0.483 local terms energy: -205.010407 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -610.498530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.498530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.404337 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.695 local terms energy: -195.724147 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -611.197579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.197579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.689067 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.641 local terms energy: -203.968539 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -567.062407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.062407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.247174 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -156.503 Base-Backbone interact. energy: -1.605 local terms energy: -176.006939 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -579.709310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.709310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.675376 (E_RNA) where: Base-Base interactions energy: -378.360 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.845 local terms energy: -201.470700 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -491.457684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.457684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.734301 (E_RNA) where: Base-Base interactions energy: -340.533 where: short stacking energy: -130.156 Base-Backbone interact. energy: 1.432 local terms energy: -154.633397 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -728.894440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.894440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.546771 (E_RNA) where: Base-Base interactions energy: -501.507 where: short stacking energy: -181.352 Base-Backbone interact. energy: -1.756 local terms energy: -227.284208 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -751.491731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.491731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.209016 (E_RNA) where: Base-Base interactions energy: -514.748 where: short stacking energy: -233.912 Base-Backbone interact. energy: -2.022 local terms energy: -236.439100 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -721.483437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.483437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.810633 (E_RNA) where: Base-Base interactions energy: -509.452 where: short stacking energy: -200.600 Base-Backbone interact. energy: -1.057 local terms energy: -213.302222 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -60.436 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -697.370551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.370551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.666618 (E_RNA) where: Base-Base interactions energy: -485.824 where: short stacking energy: -205.627 Base-Backbone interact. energy: -0.520 local terms energy: -212.322626 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -64.066 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -639.941799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.941799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.873192 (E_RNA) where: Base-Base interactions energy: -450.672 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.383 local terms energy: -191.818615 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -618.017025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.017025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.747745 (E_RNA) where: Base-Base interactions energy: -421.859 where: short stacking energy: -175.428 Base-Backbone interact. energy: 4.460 local terms energy: -202.348910 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -603.418723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.418723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.168121 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.819 local terms energy: -196.090495 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -550.818480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.818480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.410727 (E_RNA) where: Base-Base interactions energy: -366.533 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.474 local terms energy: -184.403008 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -568.562393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.562393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426732 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -145.808 Base-Backbone interact. energy: -2.218 local terms energy: -178.525829 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -512.027821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.027821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.953963 (E_RNA) where: Base-Base interactions energy: -348.387 where: short stacking energy: -138.089 Base-Backbone interact. energy: 0.615 local terms energy: -166.181829 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -751.061797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.061797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.642433 (E_RNA) where: Base-Base interactions energy: -511.767 where: short stacking energy: -196.987 Base-Backbone interact. energy: -0.756 local terms energy: -241.118947 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -57.777 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -740.251570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.251570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.512667 (E_RNA) where: Base-Base interactions energy: -528.152 where: short stacking energy: -193.673 Base-Backbone interact. energy: 2.552 local terms energy: -216.912457 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -706.219069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.219069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.011884 (E_RNA) where: Base-Base interactions energy: -491.122 where: short stacking energy: -196.592 Base-Backbone interact. energy: -2.552 local terms energy: -214.338023 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -57.246 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -707.137042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.137042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.086941 (E_RNA) where: Base-Base interactions energy: -496.337 where: short stacking energy: -201.404 Base-Backbone interact. energy: -0.864 local terms energy: -211.886503 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -58.855 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -656.928588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.928588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.225631 (E_RNA) where: Base-Base interactions energy: -449.227 where: short stacking energy: -186.303 Base-Backbone interact. energy: -0.244 local terms energy: -209.754372 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -621.730888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.730888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.550074 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -180.813 Base-Backbone interact. energy: -1.204 local terms energy: -202.396139 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -588.910861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.910861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.078355 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.022 local terms energy: -205.318635 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -569.344061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130966 (E_RNA) where: Base-Base interactions energy: -379.782 where: short stacking energy: -152.144 Base-Backbone interact. energy: 0.109 local terms energy: -192.458768 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 2.787 (S_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: 191 Temperature: 1.300000 Total energy: -563.221441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.221441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.938213 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.635 local terms energy: -177.443776 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 2.717 (S_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: 191 Temperature: 1.350000 Total energy: -485.082063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.082063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.288833 (E_RNA) where: Base-Base interactions energy: -324.264 where: short stacking energy: -128.009 Base-Backbone interact. energy: -0.956 local terms energy: -163.068687 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -737.752187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.752187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.538877 (E_RNA) where: Base-Base interactions energy: -513.751 where: short stacking energy: -198.362 Base-Backbone interact. energy: 0.598 local terms energy: -226.385101 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -740.276810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.276810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.838720 (E_RNA) where: Base-Base interactions energy: -516.618 where: short stacking energy: -204.953 Base-Backbone interact. energy: 0.535 local terms energy: -225.755505 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -705.147552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.147552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.775097 (E_RNA) where: Base-Base interactions energy: -484.079 where: short stacking energy: -209.388 Base-Backbone interact. energy: -0.919 local terms energy: -222.777108 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -58.010 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -705.256283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.256283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.917248 (E_RNA) where: Base-Base interactions energy: -475.737 where: short stacking energy: -195.503 Base-Backbone interact. energy: -0.515 local terms energy: -230.665378 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -658.525315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.525315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.370811 (E_RNA) where: Base-Base interactions energy: -450.462 where: short stacking energy: -181.439 Base-Backbone interact. energy: -0.955 local terms energy: -208.954038 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -635.677348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.677348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.522811 (E_RNA) where: Base-Base interactions energy: -423.133 where: short stacking energy: -191.250 Base-Backbone interact. energy: -1.034 local terms energy: -214.356001 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -583.901807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.901807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.947911 (E_RNA) where: Base-Base interactions energy: -386.961 where: short stacking energy: -138.244 Base-Backbone interact. energy: -1.187 local terms energy: -198.800347 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -551.102884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.102884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.826665 (E_RNA) where: Base-Base interactions energy: -359.433 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.154 local terms energy: -194.239717 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -565.409471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.409471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.868060 (E_RNA) where: Base-Base interactions energy: -376.932 where: short stacking energy: -149.419 Base-Backbone interact. energy: 1.363 local terms energy: -191.298573 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -482.571540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.571540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.942379 (E_RNA) where: Base-Base interactions energy: -317.104 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.440 local terms energy: -168.398291 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -732.724740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.724740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.555546 (E_RNA) where: Base-Base interactions energy: -492.101 where: short stacking energy: -202.521 Base-Backbone interact. energy: -0.705 local terms energy: -241.750212 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -60.508 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -739.819008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.819008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.319152 (E_RNA) where: Base-Base interactions energy: -508.083 where: short stacking energy: -223.210 Base-Backbone interact. energy: 2.001 local terms energy: -237.237424 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -750.459053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.459053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.353574 (E_RNA) where: Base-Base interactions energy: -508.125 where: short stacking energy: -210.346 Base-Backbone interact. energy: 0.241 local terms energy: -244.470262 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -63.228 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -666.794428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.794428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.867892 (E_RNA) where: Base-Base interactions energy: -465.645 where: short stacking energy: -197.432 Base-Backbone interact. energy: 1.429 local terms energy: -204.652100 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -54.439 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -663.091505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.091505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.451587 (E_RNA) where: Base-Base interactions energy: -449.781 where: short stacking energy: -194.953 Base-Backbone interact. energy: -0.018 local terms energy: -215.652427 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -635.203010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.203010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.547623 (E_RNA) where: Base-Base interactions energy: -419.284 where: short stacking energy: -179.296 Base-Backbone interact. energy: -0.369 local terms energy: -218.894677 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -614.658832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.658832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.026091 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -175.295 Base-Backbone interact. energy: -0.521 local terms energy: -204.857491 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -567.966201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.966201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.872481 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -150.583 Base-Backbone interact. energy: -1.356 local terms energy: -177.673013 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -555.870462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.870462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.130825 (E_RNA) where: Base-Base interactions energy: -385.852 where: short stacking energy: -156.574 Base-Backbone interact. energy: 1.991 local terms energy: -178.269769 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -460.358962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.358962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.670643 (E_RNA) where: Base-Base interactions energy: -318.596 where: short stacking energy: -121.904 Base-Backbone interact. energy: -2.989 local terms energy: -144.086395 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -727.634645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.634645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.846327 (E_RNA) where: Base-Base interactions energy: -510.078 where: short stacking energy: -215.884 Base-Backbone interact. energy: -1.001 local terms energy: -219.767179 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -62.421 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -731.919393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.919393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.892400 (E_RNA) where: Base-Base interactions energy: -512.921 where: short stacking energy: -205.502 Base-Backbone interact. energy: -1.862 local terms energy: -221.108793 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -59.191 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -746.222770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.222770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.361229 (E_RNA) where: Base-Base interactions energy: -528.983 where: short stacking energy: -204.263 Base-Backbone interact. energy: -1.274 local terms energy: -218.103996 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -60.246 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -687.965847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.965847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.152986 (E_RNA) where: Base-Base interactions energy: -452.840 where: short stacking energy: -189.753 Base-Backbone interact. energy: -0.686 local terms energy: -236.627057 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -667.385730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.385730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.674083 (E_RNA) where: Base-Base interactions energy: -448.717 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.616 local terms energy: -219.341768 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -636.634417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.634417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.825511 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -190.047 Base-Backbone interact. energy: 2.523 local terms energy: -209.067917 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -607.434034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.434034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.019931 (E_RNA) where: Base-Base interactions energy: -404.136 where: short stacking energy: -176.638 Base-Backbone interact. energy: -0.515 local terms energy: -206.369209 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -574.565956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.565956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.567486 (E_RNA) where: Base-Base interactions energy: -393.267 where: short stacking energy: -163.362 Base-Backbone interact. energy: 0.505 local terms energy: -185.805941 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -551.297096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.297096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.824726 (E_RNA) where: Base-Base interactions energy: -384.505 where: short stacking energy: -147.518 Base-Backbone interact. energy: -0.889 local terms energy: -168.430598 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 2.528 (S_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: 194 Temperature: 1.350000 Total energy: -487.148801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.148801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.794207 (E_RNA) where: Base-Base interactions energy: -344.464 where: short stacking energy: -128.162 Base-Backbone interact. energy: 0.036 local terms energy: -153.366465 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 10.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -727.280082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.280082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.058651 (E_RNA) where: Base-Base interactions energy: -506.848 where: short stacking energy: -194.107 Base-Backbone interact. energy: -2.057 local terms energy: -220.154311 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -55.421 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -747.348173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.348173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.502352 (E_RNA) where: Base-Base interactions energy: -537.000 where: short stacking energy: -202.763 Base-Backbone interact. energy: -1.322 local terms energy: -211.180521 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -707.056181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.056181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.987998 (E_RNA) where: Base-Base interactions energy: -483.230 where: short stacking energy: -197.595 Base-Backbone interact. energy: -0.575 local terms energy: -226.182181 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -671.784398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.784398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.806530 (E_RNA) where: Base-Base interactions energy: -468.562 where: short stacking energy: -185.928 Base-Backbone interact. energy: -1.196 local terms energy: -205.047646 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -653.298031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.298031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.923687 (E_RNA) where: Base-Base interactions energy: -448.858 where: short stacking energy: -187.203 Base-Backbone interact. energy: -0.661 local terms energy: -205.404268 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -631.882258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.882258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.363993 (E_RNA) where: Base-Base interactions energy: -429.662 where: short stacking energy: -177.782 Base-Backbone interact. energy: -0.447 local terms energy: -204.254602 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -564.877283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.877283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.601846 (E_RNA) where: Base-Base interactions energy: -375.947 where: short stacking energy: -157.635 Base-Backbone interact. energy: 1.140 local terms energy: -191.795136 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -605.209470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034750 (E_RNA) where: Base-Base interactions energy: -416.500 where: short stacking energy: -161.746 Base-Backbone interact. energy: -1.556 local terms energy: -188.978648 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -552.841797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.841797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.831788 (E_RNA) where: Base-Base interactions energy: -397.464 where: short stacking energy: -155.537 Base-Backbone interact. energy: 0.834 local terms energy: -159.201412 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -470.823581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.823581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.277327 (E_RNA) where: Base-Base interactions energy: -318.952 where: short stacking energy: -127.412 Base-Backbone interact. energy: -1.106 local terms energy: -158.220097 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -773.072242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.072242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.542197 (E_RNA) where: Base-Base interactions energy: -519.354 where: short stacking energy: -212.809 Base-Backbone interact. energy: -1.477 local terms energy: -253.711117 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -713.529645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.529645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.644962 (E_RNA) where: Base-Base interactions energy: -482.858 where: short stacking energy: -212.886 Base-Backbone interact. energy: -0.645 local terms energy: -233.142688 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -62.591 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -701.489058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.489058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.899475 (E_RNA) where: Base-Base interactions energy: -485.614 where: short stacking energy: -196.153 Base-Backbone interact. energy: 2.560 local terms energy: -220.845556 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -704.907836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.907836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.181664 (E_RNA) where: Base-Base interactions energy: -482.931 where: short stacking energy: -201.566 Base-Backbone interact. energy: -3.331 local terms energy: -221.919601 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -60.345 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -669.808635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.808635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.619187 (E_RNA) where: Base-Base interactions energy: -455.130 where: short stacking energy: -180.684 Base-Backbone interact. energy: -0.581 local terms energy: -215.908114 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -638.230627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.230627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.094870 (E_RNA) where: Base-Base interactions energy: -445.462 where: short stacking energy: -195.328 Base-Backbone interact. energy: 0.851 local terms energy: -195.483143 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -607.077248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.077248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.742262 (E_RNA) where: Base-Base interactions energy: -422.797 where: short stacking energy: -171.774 Base-Backbone interact. energy: 0.609 local terms energy: -187.553762 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -564.829136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.697128 (E_RNA) where: Base-Base interactions energy: -387.451 where: short stacking energy: -158.449 Base-Backbone interact. energy: 0.201 local terms energy: -179.447022 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -571.507799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.507799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.690607 (E_RNA) where: Base-Base interactions energy: -389.148 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.587 local terms energy: -183.955498 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -500.971032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.971032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.695242 (E_RNA) where: Base-Base interactions energy: -345.566 where: short stacking energy: -124.814 Base-Backbone interact. energy: -1.182 local terms energy: -157.947124 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -772.885090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.885090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.179633 (E_RNA) where: Base-Base interactions energy: -533.655 where: short stacking energy: -212.014 Base-Backbone interact. energy: -0.848 local terms energy: -240.676479 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -717.947265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.947265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.591218 (E_RNA) where: Base-Base interactions energy: -489.808 where: short stacking energy: -222.314 Base-Backbone interact. energy: -1.288 local terms energy: -229.495334 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -679.869874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.869874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.565622 (E_RNA) where: Base-Base interactions energy: -444.233 where: short stacking energy: -188.082 Base-Backbone interact. energy: -1.416 local terms energy: -236.916943 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 2.696 (S_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: 197 Temperature: 1.050000 Total energy: -706.389963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.389963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.382438 (E_RNA) where: Base-Base interactions energy: -465.396 where: short stacking energy: -190.266 Base-Backbone interact. energy: 1.129 local terms energy: -244.115432 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -57.928 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -676.921248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.921248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.826424 (E_RNA) where: Base-Base interactions energy: -452.862 where: short stacking energy: -188.507 Base-Backbone interact. energy: -0.963 local terms energy: -226.001917 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 2.905 (S_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: 197 Temperature: 1.150000 Total energy: -652.006106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.006106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.432474 (E_RNA) where: Base-Base interactions energy: -444.487 where: short stacking energy: -178.873 Base-Backbone interact. energy: -0.153 local terms energy: -209.792790 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -54.459 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -627.190924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.190924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.556333 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -181.330 Base-Backbone interact. energy: -0.956 local terms energy: -192.941148 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -575.448416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.448416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.945214 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.748 local terms energy: -195.286366 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -521.848444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.848444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.435606 (E_RNA) where: Base-Base interactions energy: -342.443 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.859 local terms energy: -181.133423 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -480.649746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.649746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.496718 (E_RNA) where: Base-Base interactions energy: -311.847 where: short stacking energy: -115.862 Base-Backbone interact. energy: -0.387 local terms energy: -172.263511 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -769.770495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.770495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.897347 (E_RNA) where: Base-Base interactions energy: -523.747 where: short stacking energy: -225.227 Base-Backbone interact. energy: -0.300 local terms energy: -249.850185 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -66.833 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -738.143540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.143540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.960823 (E_RNA) where: Base-Base interactions energy: -514.128 where: short stacking energy: -219.676 Base-Backbone interact. energy: -0.677 local terms energy: -225.156265 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -701.479539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.479539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.352224 (E_RNA) where: Base-Base interactions energy: -473.111 where: short stacking energy: -201.288 Base-Backbone interact. energy: 1.058 local terms energy: -232.299825 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -681.257763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.257763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.735784 (E_RNA) where: Base-Base interactions energy: -467.191 where: short stacking energy: -185.145 Base-Backbone interact. energy: -1.101 local terms energy: -214.444309 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -690.428503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.428503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.871993 (E_RNA) where: Base-Base interactions energy: -463.092 where: short stacking energy: -209.863 Base-Backbone interact. energy: -1.292 local terms energy: -229.487578 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -59.389 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -627.279748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.279748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.005712 (E_RNA) where: Base-Base interactions energy: -437.550 where: short stacking energy: -190.116 Base-Backbone interact. energy: 1.747 local terms energy: -194.203283 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -618.231308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.231308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.078274 (E_RNA) where: Base-Base interactions energy: -429.862 where: short stacking energy: -181.436 Base-Backbone interact. energy: 2.898 local terms energy: -193.114855 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -583.626482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.626482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190205 (E_RNA) where: Base-Base interactions energy: -387.128 where: short stacking energy: -159.253 Base-Backbone interact. energy: -1.080 local terms energy: -197.982204 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -527.293085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.293085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.809661 (E_RNA) where: Base-Base interactions energy: -351.440 where: short stacking energy: -140.189 Base-Backbone interact. energy: 0.660 local terms energy: -179.029850 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -454.219345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.219345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.068944 (E_RNA) where: Base-Base interactions energy: -325.532 where: short stacking energy: -107.665 Base-Backbone interact. energy: -1.506 local terms energy: -135.030309 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -761.149733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.149733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.792453 (E_RNA) where: Base-Base interactions energy: -513.904 where: short stacking energy: -217.141 Base-Backbone interact. energy: -1.034 local terms energy: -249.854777 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -66.941 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -721.575057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.575057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.911910 (E_RNA) where: Base-Base interactions energy: -485.099 where: short stacking energy: -213.196 Base-Backbone interact. energy: -0.867 local terms energy: -238.946035 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -700.965997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.965997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.393798 (E_RNA) where: Base-Base interactions energy: -478.316 where: short stacking energy: -199.348 Base-Backbone interact. energy: 2.099 local terms energy: -227.176636 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -649.129000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.129000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.052632 (E_RNA) where: Base-Base interactions energy: -451.332 where: short stacking energy: -184.633 Base-Backbone interact. energy: -0.161 local terms energy: -200.560046 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -669.988110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.988110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.438077 (E_RNA) where: Base-Base interactions energy: -451.880 where: short stacking energy: -208.315 Base-Backbone interact. energy: 2.130 local terms energy: -222.688548 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -645.959058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.959058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.075087 (E_RNA) where: Base-Base interactions energy: -451.574 where: short stacking energy: -187.607 Base-Backbone interact. energy: 0.790 local terms energy: -197.290548 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -610.265640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.265640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.660068 (E_RNA) where: Base-Base interactions energy: -422.686 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.789 local terms energy: -189.184835 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -606.090355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.440964 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -168.997 Base-Backbone interact. energy: 1.018 local terms energy: -192.992398 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -557.349786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359982 (E_RNA) where: Base-Base interactions energy: -383.738 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.489 local terms energy: -178.132222 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 5.010 (S_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: 199 Temperature: 1.350000 Total energy: -456.073929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.073929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.135468 (E_RNA) where: Base-Base interactions energy: -326.187 where: short stacking energy: -137.744 Base-Backbone interact. energy: -1.241 local terms energy: -136.707487 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -749.655415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.655415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.058769 (E_RNA) where: Base-Base interactions energy: -502.253 where: short stacking energy: -202.930 Base-Backbone interact. energy: -2.110 local terms energy: -247.695322 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -62.316 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -723.949896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.949896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.192358 (E_RNA) where: Base-Base interactions energy: -492.662 where: short stacking energy: -199.318 Base-Backbone interact. energy: 1.354 local terms energy: -234.884329 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. 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: -674.112210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.112210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.465722 (E_RNA) where: Base-Base interactions energy: -446.437 where: short stacking energy: -189.114 Base-Backbone interact. energy: -1.871 local terms energy: -228.157284 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -664.992304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.992304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.564528 (E_RNA) where: Base-Base interactions energy: -451.949 where: short stacking energy: -179.472 Base-Backbone interact. energy: -0.643 local terms energy: -213.972716 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -669.081892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.081892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.371154 (E_RNA) where: Base-Base interactions energy: -458.683 where: short stacking energy: -200.531 Base-Backbone interact. energy: 2.383 local terms energy: -215.071233 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -621.617978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.617978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.607186 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -177.919 Base-Backbone interact. energy: -0.513 local terms energy: -184.200588 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -612.541746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.541746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.609395 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -171.750 Base-Backbone interact. energy: -1.545 local terms energy: -200.695215 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -584.782147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.782147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481760 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -172.323 Base-Backbone interact. energy: 2.797 local terms energy: -178.731581 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -539.039856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.039856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.976445 (E_RNA) where: Base-Base interactions energy: -374.379 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.887 local terms energy: -166.711277 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -495.596213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.596213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.525713 (E_RNA) where: Base-Base interactions energy: -328.067 where: short stacking energy: -137.994 Base-Backbone interact. energy: -1.724 local terms energy: -169.735063 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -747.630233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.630233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.834791 (E_RNA) where: Base-Base interactions energy: -508.720 where: short stacking energy: -211.287 Base-Backbone interact. energy: -0.172 local terms energy: -240.942816 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -68.486 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -733.327680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.327680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.787694 (E_RNA) where: Base-Base interactions energy: -503.092 where: short stacking energy: -201.452 Base-Backbone interact. energy: 1.050 local terms energy: -233.745717 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -691.032645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.032645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.181013 (E_RNA) where: Base-Base interactions energy: -462.475 where: short stacking energy: -203.062 Base-Backbone interact. energy: -0.503 local terms energy: -230.202578 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -57.592 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -678.073962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.073962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.156418 (E_RNA) where: Base-Base interactions energy: -472.881 where: short stacking energy: -206.095 Base-Backbone interact. energy: -0.469 local terms energy: -205.806233 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -663.724304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.724304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.540300 (E_RNA) where: Base-Base interactions energy: -455.359 where: short stacking energy: -179.974 Base-Backbone interact. energy: -0.631 local terms energy: -209.551209 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -653.272367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.272367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.344574 (E_RNA) where: Base-Base interactions energy: -448.213 where: short stacking energy: -178.389 Base-Backbone interact. energy: -1.171 local terms energy: -205.960580 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -601.784141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.784141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.483070 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -164.705 Base-Backbone interact. energy: 2.270 local terms energy: -194.111848 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -575.304449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.304449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.521354 (E_RNA) where: Base-Base interactions energy: -408.268 where: short stacking energy: -155.832 Base-Backbone interact. energy: 1.732 local terms energy: -170.985182 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 2.217 (S_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: 201 Temperature: 1.300000 Total energy: -567.598478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.598478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.684683 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -162.353 Base-Backbone interact. energy: -1.399 local terms energy: -162.782100 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 2.086 (S_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: 201 Temperature: 1.350000 Total energy: -510.962794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.962794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.850758 (E_RNA) where: Base-Base interactions energy: -343.285 where: short stacking energy: -143.273 Base-Backbone interact. energy: 0.849 local terms energy: -170.415367 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -728.108265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.108265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.425378 (E_RNA) where: Base-Base interactions energy: -502.418 where: short stacking energy: -218.464 Base-Backbone interact. energy: 0.436 local terms energy: -228.442673 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -61.326 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -713.153612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.153612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.549425 (E_RNA) where: Base-Base interactions energy: -483.830 where: short stacking energy: -205.180 Base-Backbone interact. energy: -0.450 local terms energy: -231.270209 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -56.424 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -687.677042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.677042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.545516 (E_RNA) where: Base-Base interactions energy: -468.163 where: short stacking energy: -193.620 Base-Backbone interact. energy: 3.126 local terms energy: -224.508352 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -676.287271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.287271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.905088 (E_RNA) where: Base-Base interactions energy: -460.548 where: short stacking energy: -196.566 Base-Backbone interact. energy: 0.740 local terms energy: -219.097050 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -56.438 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -656.308561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.308561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.696100 (E_RNA) where: Base-Base interactions energy: -455.256 where: short stacking energy: -172.447 Base-Backbone interact. energy: -1.974 local terms energy: -201.465672 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 2.388 (S_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: 202 Temperature: 1.150000 Total energy: -628.895477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.895477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.875254 (E_RNA) where: Base-Base interactions energy: -427.226 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.554 local terms energy: -203.096038 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -570.963321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.963321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.755640 (E_RNA) where: Base-Base interactions energy: -408.562 where: short stacking energy: -163.480 Base-Backbone interact. energy: 2.128 local terms energy: -166.321618 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -616.976154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.976154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.436973 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -177.063 Base-Backbone interact. energy: 1.803 local terms energy: -192.886575 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -559.448313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.448313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.790388 (E_RNA) where: Base-Base interactions energy: -378.639 where: short stacking energy: -139.197 Base-Backbone interact. energy: -1.747 local terms energy: -181.403977 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -548.406777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.406777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.954410 (E_RNA) where: Base-Base interactions energy: -362.221 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.710 local terms energy: -191.023399 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -764.677121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.677121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.476101 (E_RNA) where: Base-Base interactions energy: -519.769 where: short stacking energy: -226.515 Base-Backbone interact. energy: -0.986 local terms energy: -245.720894 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -65.329 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -722.107238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.107238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.948149 (E_RNA) where: Base-Base interactions energy: -478.721 where: short stacking energy: -215.574 Base-Backbone interact. energy: 0.761 local terms energy: -245.987589 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -66.071 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -696.127412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.127412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.143058 (E_RNA) where: Base-Base interactions energy: -467.818 where: short stacking energy: -207.828 Base-Backbone interact. energy: -1.900 local terms energy: -228.424910 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -690.351074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.351074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.321152 (E_RNA) where: Base-Base interactions energy: -461.411 where: short stacking energy: -204.605 Base-Backbone interact. energy: -0.020 local terms energy: -230.889499 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -652.635653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.635653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.789054 (E_RNA) where: Base-Base interactions energy: -438.217 where: short stacking energy: -177.710 Base-Backbone interact. energy: 1.876 local terms energy: -218.447736 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -590.710456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.710456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.036778 (E_RNA) where: Base-Base interactions energy: -395.126 where: short stacking energy: -156.581 Base-Backbone interact. energy: 0.978 local terms energy: -198.889228 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -620.715557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.715557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.859884 (E_RNA) where: Base-Base interactions energy: -440.633 where: short stacking energy: -185.784 Base-Backbone interact. energy: -0.933 local terms energy: -182.294484 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -577.929979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014418 (E_RNA) where: Base-Base interactions energy: -400.093 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.889 local terms energy: -179.032072 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -560.447760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.447760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.210872 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -167.592 Base-Backbone interact. energy: -1.462 local terms energy: -175.003813 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -528.438329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.438329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.190664 (E_RNA) where: Base-Base interactions energy: -366.848 where: short stacking energy: -134.971 Base-Backbone interact. energy: 1.112 local terms energy: -165.454700 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -751.501991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.501991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.146203 (E_RNA) where: Base-Base interactions energy: -521.253 where: short stacking energy: -223.642 Base-Backbone interact. energy: -1.183 local terms energy: -231.710660 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -66.043 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -712.308277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.308277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.100178 (E_RNA) where: Base-Base interactions energy: -484.289 where: short stacking energy: -205.532 Base-Backbone interact. energy: -0.586 local terms energy: -230.225000 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -63.794 Dist. restrs. and SS energy: 2.792 (S_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: 204 Temperature: 1.000000 Total energy: -708.389988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.389988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.876787 (E_RNA) where: Base-Base interactions energy: -499.196 where: short stacking energy: -203.518 Base-Backbone interact. energy: 1.956 local terms energy: -213.636083 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -691.803592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.803592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.019737 (E_RNA) where: Base-Base interactions energy: -475.743 where: short stacking energy: -202.370 Base-Backbone interact. energy: -0.579 local terms energy: -218.698420 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -663.962305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.962305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.028401 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -185.893 Base-Backbone interact. energy: -1.106 local terms energy: -221.316970 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -607.494992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.494992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.589161 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -155.215 Base-Backbone interact. energy: -1.069 local terms energy: -199.601449 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -630.024989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.024989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.675120 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -168.284 Base-Backbone interact. energy: 1.583 local terms energy: -197.599584 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -592.032787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.675783 (E_RNA) where: Base-Base interactions energy: -406.412 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.783 local terms energy: -186.480806 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -537.330815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.330815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.626288 (E_RNA) where: Base-Base interactions energy: -363.541 where: short stacking energy: -134.522 Base-Backbone interact. energy: -1.060 local terms energy: -175.025560 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -525.478867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.478867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.512920 (E_RNA) where: Base-Base interactions energy: -358.684 where: short stacking energy: -132.452 Base-Backbone interact. energy: -0.392 local terms energy: -168.436843 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -746.075753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.075753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.815084 (E_RNA) where: Base-Base interactions energy: -506.920 where: short stacking energy: -226.109 Base-Backbone interact. energy: -0.909 local terms energy: -239.985486 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -721.432148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.432148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.637659 (E_RNA) where: Base-Base interactions energy: -484.074 where: short stacking energy: -205.977 Base-Backbone interact. energy: -1.651 local terms energy: -237.913264 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -65.724 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -688.862087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.862087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.824305 (E_RNA) where: Base-Base interactions energy: -472.503 where: short stacking energy: -195.012 Base-Backbone interact. energy: -1.619 local terms energy: -216.702141 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -671.513196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.513196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.463037 (E_RNA) where: Base-Base interactions energy: -464.140 where: short stacking energy: -177.022 Base-Backbone interact. energy: 0.806 local terms energy: -211.128816 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -686.197431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.197431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.521319 (E_RNA) where: Base-Base interactions energy: -464.422 where: short stacking energy: -216.078 Base-Backbone interact. energy: -0.948 local terms energy: -225.151057 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -649.516216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.516216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.072902 (E_RNA) where: Base-Base interactions energy: -447.961 where: short stacking energy: -184.526 Base-Backbone interact. energy: 0.301 local terms energy: -204.412898 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -569.981087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.981087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738007 (E_RNA) where: Base-Base interactions energy: -391.452 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.268 local terms energy: -181.017963 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -561.049526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.049526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.705267 (E_RNA) where: Base-Base interactions energy: -377.275 where: short stacking energy: -145.643 Base-Backbone interact. energy: -1.029 local terms energy: -185.401871 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -559.325027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.325027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.464715 (E_RNA) where: Base-Base interactions energy: -386.091 where: short stacking energy: -160.285 Base-Backbone interact. energy: 1.224 local terms energy: -176.597445 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -524.373157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.373157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.252633 (E_RNA) where: Base-Base interactions energy: -361.919 where: short stacking energy: -146.054 Base-Backbone interact. energy: -2.810 local terms energy: -162.523664 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -746.739991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.739991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.420009 (E_RNA) where: Base-Base interactions energy: -499.397 where: short stacking energy: -224.811 Base-Backbone interact. energy: -1.712 local terms energy: -248.310992 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -727.674825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.674825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.962637 (E_RNA) where: Base-Base interactions energy: -503.066 where: short stacking energy: -224.966 Base-Backbone interact. energy: -2.088 local terms energy: -224.808949 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -713.217721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.217721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.784401 (E_RNA) where: Base-Base interactions energy: -481.437 where: short stacking energy: -201.078 Base-Backbone interact. energy: -0.864 local terms energy: -233.483090 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -683.837917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.837917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.424217 (E_RNA) where: Base-Base interactions energy: -471.608 where: short stacking energy: -197.486 Base-Backbone interact. energy: 0.994 local terms energy: -214.809916 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -53.705 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -679.946962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.946962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.389718 (E_RNA) where: Base-Base interactions energy: -457.647 where: short stacking energy: -179.602 Base-Backbone interact. energy: 0.587 local terms energy: -225.329913 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -630.751121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.751121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.355076 (E_RNA) where: Base-Base interactions energy: -434.164 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.713 local terms energy: -198.477995 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -622.107324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.107324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.861171 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -156.716 Base-Backbone interact. energy: 1.712 local terms energy: -205.595948 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -587.034389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.034389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.918646 (E_RNA) where: Base-Base interactions energy: -393.684 where: short stacking energy: -154.053 Base-Backbone interact. energy: -2.732 local terms energy: -193.502216 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -533.670357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.670357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.527499 (E_RNA) where: Base-Base interactions energy: -368.226 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.075 local terms energy: -167.226645 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -525.085124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.085124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.567035 (E_RNA) where: Base-Base interactions energy: -347.253 where: short stacking energy: -140.173 Base-Backbone interact. energy: -0.592 local terms energy: -180.722781 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -711.027439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.027439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.073756 (E_RNA) where: Base-Base interactions energy: -476.987 where: short stacking energy: -204.893 Base-Backbone interact. energy: -0.566 local terms energy: -235.520456 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -60.462 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -731.869638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.869638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.817309 (E_RNA) where: Base-Base interactions energy: -485.279 where: short stacking energy: -205.566 Base-Backbone interact. energy: -0.628 local terms energy: -247.910223 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -64.944 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -725.905711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.905711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.247179 (E_RNA) where: Base-Base interactions energy: -505.903 where: short stacking energy: -207.853 Base-Backbone interact. energy: 0.233 local terms energy: -222.577188 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -700.916192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.916192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.033309 (E_RNA) where: Base-Base interactions energy: -481.597 where: short stacking energy: -204.920 Base-Backbone interact. energy: -0.800 local terms energy: -221.636057 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -56.983 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -640.753376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.753376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.685264 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -172.262 Base-Backbone interact. energy: 0.438 local terms energy: -211.587325 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -625.402580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.402580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.019179 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.824 local terms energy: -199.534253 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -596.796040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.402413 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.318 local terms energy: -191.528274 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -575.579151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.579151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636542 (E_RNA) where: Base-Base interactions energy: -395.991 where: short stacking energy: -161.553 Base-Backbone interact. energy: 2.584 local terms energy: -185.229430 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -556.815115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.815115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.365423 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.239 local terms energy: -162.639593 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -528.204537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.204537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.577338 (E_RNA) where: Base-Base interactions energy: -346.301 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.142 local terms energy: -183.134518 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -742.417229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.417229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.897182 (E_RNA) where: Base-Base interactions energy: -505.229 where: short stacking energy: -217.600 Base-Backbone interact. energy: 0.741 local terms energy: -239.409068 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -67.705 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -724.315314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.315314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.740546 (E_RNA) where: Base-Base interactions energy: -503.672 where: short stacking energy: -218.694 Base-Backbone interact. energy: -1.795 local terms energy: -221.273536 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -698.314002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.314002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.588584 (E_RNA) where: Base-Base interactions energy: -475.199 where: short stacking energy: -206.706 Base-Backbone interact. energy: -0.879 local terms energy: -224.511479 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. 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: -681.890661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.890661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.047631 (E_RNA) where: Base-Base interactions energy: -458.147 where: short stacking energy: -204.730 Base-Backbone interact. energy: -2.122 local terms energy: -223.779198 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -652.160936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.160936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.255562 (E_RNA) where: Base-Base interactions energy: -465.745 where: short stacking energy: -179.502 Base-Backbone interact. energy: 1.204 local terms energy: -189.714836 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -623.715766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.715766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.604899 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.584 local terms energy: -216.095480 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -623.539379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.539379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.179288 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -181.549 Base-Backbone interact. energy: -1.711 local terms energy: -202.179523 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -577.510763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.102511 (E_RNA) where: Base-Base interactions energy: -393.552 where: short stacking energy: -155.187 Base-Backbone interact. energy: -1.003 local terms energy: -185.547905 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 2.592 (S_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: 208 Temperature: 1.300000 Total energy: -542.111560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.111560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.333684 (E_RNA) where: Base-Base interactions energy: -360.253 where: short stacking energy: -144.878 Base-Backbone interact. energy: 0.131 local terms energy: -185.211701 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -523.210791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.210791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.105727 (E_RNA) where: Base-Base interactions energy: -359.564 where: short stacking energy: -148.163 Base-Backbone interact. energy: -0.618 local terms energy: -164.924255 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -759.967264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.967264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.438831 (E_RNA) where: Base-Base interactions energy: -515.876 where: short stacking energy: -229.320 Base-Backbone interact. energy: -0.541 local terms energy: -245.021810 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -730.948431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.948431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.508712 (E_RNA) where: Base-Base interactions energy: -497.139 where: short stacking energy: -210.781 Base-Backbone interact. energy: -0.250 local terms energy: -235.119030 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -686.417263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.417263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.283040 (E_RNA) where: Base-Base interactions energy: -472.403 where: short stacking energy: -191.820 Base-Backbone interact. energy: -1.520 local terms energy: -215.360276 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -683.321784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.321784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.392367 (E_RNA) where: Base-Base interactions energy: -472.852 where: short stacking energy: -182.588 Base-Backbone interact. energy: -1.452 local terms energy: -211.088167 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -686.701083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.701083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.783455 (E_RNA) where: Base-Base interactions energy: -469.185 where: short stacking energy: -191.632 Base-Backbone interact. energy: -0.044 local terms energy: -220.555018 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -657.509744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.509744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.667277 (E_RNA) where: Base-Base interactions energy: -455.482 where: short stacking energy: -188.881 Base-Backbone interact. energy: -0.341 local terms energy: -203.844225 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -620.761193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.761193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.095208 (E_RNA) where: Base-Base interactions energy: -436.567 where: short stacking energy: -174.342 Base-Backbone interact. energy: 1.015 local terms energy: -188.543216 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -590.627441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.627441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156093 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -155.623 Base-Backbone interact. energy: -2.139 local terms energy: -182.803382 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 1.529 (S_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: 209 Temperature: 1.300000 Total energy: -516.319309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.319309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.497977 (E_RNA) where: Base-Base interactions energy: -359.680 where: short stacking energy: -139.313 Base-Backbone interact. energy: 1.592 local terms energy: -161.410569 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -536.374273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.374273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.685958 (E_RNA) where: Base-Base interactions energy: -359.516 where: short stacking energy: -137.852 Base-Backbone interact. energy: 0.385 local terms energy: -180.554399 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -762.591896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.591896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.291861 (E_RNA) where: Base-Base interactions energy: -527.421 where: short stacking energy: -224.432 Base-Backbone interact. energy: -1.644 local terms energy: -236.227440 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -62.531 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -709.280317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.280317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.664785 (E_RNA) where: Base-Base interactions energy: -483.773 where: short stacking energy: -203.932 Base-Backbone interact. energy: 0.745 local terms energy: -228.636917 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -704.175636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.175636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.572726 (E_RNA) where: Base-Base interactions energy: -474.590 where: short stacking energy: -215.306 Base-Backbone interact. energy: 0.285 local terms energy: -232.268216 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -686.494771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.494771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.185832 (E_RNA) where: Base-Base interactions energy: -472.736 where: short stacking energy: -192.388 Base-Backbone interact. energy: -0.631 local terms energy: -214.819068 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -644.342564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.342564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.112618 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -166.464 Base-Backbone interact. energy: -2.118 local terms energy: -207.662664 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -635.611986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.611986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.893325 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -176.703 Base-Backbone interact. energy: 0.031 local terms energy: -203.641816 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -588.925052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.530941 (E_RNA) where: Base-Base interactions energy: -404.635 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.459 local terms energy: -186.437525 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -591.286903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.286903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.408692 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -163.242 Base-Backbone interact. energy: -1.665 local terms energy: -191.958423 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -536.894686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.894686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.833600 (E_RNA) where: Base-Base interactions energy: -367.386 where: short stacking energy: -139.945 Base-Backbone interact. energy: 0.174 local terms energy: -172.621654 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -511.695486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.695486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.369618 (E_RNA) where: Base-Base interactions energy: -346.127 where: short stacking energy: -145.250 Base-Backbone interact. energy: -0.403 local terms energy: -167.840161 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -731.618640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.618640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.466421 (E_RNA) where: Base-Base interactions energy: -487.808 where: short stacking energy: -219.782 Base-Backbone interact. energy: -1.544 local terms energy: -244.114209 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -67.125 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -716.208671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.208671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.724149 (E_RNA) where: Base-Base interactions energy: -479.323 where: short stacking energy: -210.545 Base-Backbone interact. energy: -0.814 local terms energy: -238.586924 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -711.952711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.952711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.703040 (E_RNA) where: Base-Base interactions energy: -473.924 where: short stacking energy: -207.993 Base-Backbone interact. energy: -0.447 local terms energy: -239.331624 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -678.914037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.914037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.599816 (E_RNA) where: Base-Base interactions energy: -458.703 where: short stacking energy: -184.104 Base-Backbone interact. energy: 0.842 local terms energy: -222.739447 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -652.020634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.020634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.231520 (E_RNA) where: Base-Base interactions energy: -443.555 where: short stacking energy: -198.451 Base-Backbone interact. energy: 0.976 local terms energy: -212.652756 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -612.228260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.228260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.809486 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -173.390 Base-Backbone interact. energy: 0.762 local terms energy: -197.447444 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -604.304488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.304488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.509071 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.675 local terms energy: -204.660259 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -579.318820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358069 (E_RNA) where: Base-Base interactions energy: -385.183 where: short stacking energy: -153.205 Base-Backbone interact. energy: -1.127 local terms energy: -196.048771 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -535.507986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.219568 (E_RNA) where: Base-Base interactions energy: -366.370 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.279 local terms energy: -171.571423 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -507.717364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.717364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.345962 (E_RNA) where: Base-Base interactions energy: -355.873 where: short stacking energy: -134.935 Base-Backbone interact. energy: 0.260 local terms energy: -156.733178 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -737.738043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.738043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.997258 (E_RNA) where: Base-Base interactions energy: -482.294 where: short stacking energy: -224.811 Base-Backbone interact. energy: -0.530 local terms energy: -256.173037 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -45.315 tors. eta vs tors. theta energy: -68.536 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -715.885041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.885041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.401532 (E_RNA) where: Base-Base interactions energy: -489.427 where: short stacking energy: -205.600 Base-Backbone interact. energy: -0.851 local terms energy: -227.123638 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -724.567104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.567104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.828331 (E_RNA) where: Base-Base interactions energy: -489.943 where: short stacking energy: -208.510 Base-Backbone interact. energy: 0.823 local terms energy: -237.708542 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -664.236185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.236185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.076589 (E_RNA) where: Base-Base interactions energy: -457.136 where: short stacking energy: -194.070 Base-Backbone interact. energy: 0.164 local terms energy: -209.104197 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -684.134889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.134889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.104753 (E_RNA) where: Base-Base interactions energy: -479.450 where: short stacking energy: -202.032 Base-Backbone interact. energy: 0.649 local terms energy: -208.303646 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -596.891897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.621956 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -174.467 Base-Backbone interact. energy: -0.321 local terms energy: -194.894278 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -584.151642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.151642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726392 (E_RNA) where: Base-Base interactions energy: -376.916 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.370 local terms energy: -208.439741 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -597.688876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.688876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.484957 (E_RNA) where: Base-Base interactions energy: -413.027 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.775 local terms energy: -185.682863 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -548.884635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.884635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.308373 (E_RNA) where: Base-Base interactions energy: -389.388 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.266 local terms energy: -160.653474 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -522.804839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.804839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.200290 (E_RNA) where: Base-Base interactions energy: -361.810 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.998 local terms energy: -162.392410 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -738.272833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.272833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.756122 (E_RNA) where: Base-Base interactions energy: -499.066 where: short stacking energy: -222.138 Base-Backbone interact. energy: -1.081 local terms energy: -240.609731 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -68.410 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -728.721398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.721398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.635327 (E_RNA) where: Base-Base interactions energy: -489.597 where: short stacking energy: -221.392 Base-Backbone interact. energy: -0.065 local terms energy: -240.972880 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -711.671270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.671270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.332691 (E_RNA) where: Base-Base interactions energy: -492.364 where: short stacking energy: -205.733 Base-Backbone interact. energy: 5.549 local terms energy: -227.517954 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -689.951166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.951166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.986789 (E_RNA) where: Base-Base interactions energy: -458.888 where: short stacking energy: -200.247 Base-Backbone interact. energy: -0.819 local terms energy: -232.280159 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -660.874714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.874714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.001743 (E_RNA) where: Base-Base interactions energy: -452.547 where: short stacking energy: -184.278 Base-Backbone interact. energy: -0.844 local terms energy: -208.610416 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -612.302577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.302577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.156707 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.175 local terms energy: -198.421881 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -590.056790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.056790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.510878 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -157.259 Base-Backbone interact. energy: -2.152 local terms energy: -191.920130 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -569.176404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.176404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.101418 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -161.234 Base-Backbone interact. energy: 0.311 local terms energy: -188.611817 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -561.258315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.258315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.085855 (E_RNA) where: Base-Base interactions energy: -385.087 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.688 local terms energy: -177.310851 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 1.828 (S_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: 213 Temperature: 1.350000 Total energy: -528.453483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.453483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.929430 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -145.981 Base-Backbone interact. energy: 0.594 local terms energy: -174.803098 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -742.843255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.843255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.529873 (E_RNA) where: Base-Base interactions energy: -512.600 where: short stacking energy: -205.495 Base-Backbone interact. energy: -1.179 local terms energy: -230.750836 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -730.262314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.262314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.860317 (E_RNA) where: Base-Base interactions energy: -491.993 where: short stacking energy: -211.614 Base-Backbone interact. energy: 0.436 local terms energy: -241.304115 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -700.574795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.574795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.743885 (E_RNA) where: Base-Base interactions energy: -477.912 where: short stacking energy: -208.954 Base-Backbone interact. energy: 0.165 local terms energy: -224.996419 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -64.419 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -679.113954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.113954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.385288 (E_RNA) where: Base-Base interactions energy: -471.441 where: short stacking energy: -196.526 Base-Backbone interact. energy: -0.655 local terms energy: -208.290075 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -665.750722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.750722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.833244 (E_RNA) where: Base-Base interactions energy: -447.236 where: short stacking energy: -189.064 Base-Backbone interact. energy: -0.392 local terms energy: -220.205478 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -647.145187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.145187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.555704 (E_RNA) where: Base-Base interactions energy: -458.454 where: short stacking energy: -204.572 Base-Backbone interact. energy: 4.158 local terms energy: -195.259971 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -62.886 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -601.025136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.025136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.896319 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.297 local terms energy: -185.143062 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -582.296079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.296079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.527313 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -169.038 Base-Backbone interact. energy: 0.002 local terms energy: -171.236234 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -546.260533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.260533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.567742 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -149.556 Base-Backbone interact. energy: -2.192 local terms energy: -157.189432 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -521.315600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.315600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.653763 (E_RNA) where: Base-Base interactions energy: -365.775 where: short stacking energy: -143.705 Base-Backbone interact. energy: 0.436 local terms energy: -158.314447 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -733.535903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.535903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.208307 (E_RNA) where: Base-Base interactions energy: -499.694 where: short stacking energy: -223.195 Base-Backbone interact. energy: 0.247 local terms energy: -236.760958 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -66.200 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -732.931789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.931789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.470435 (E_RNA) where: Base-Base interactions energy: -499.253 where: short stacking energy: -218.640 Base-Backbone interact. energy: -0.532 local terms energy: -235.685163 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -724.301500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.301500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.543155 (E_RNA) where: Base-Base interactions energy: -483.191 where: short stacking energy: -205.461 Base-Backbone interact. energy: 0.873 local terms energy: -244.224262 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -59.336 Dist. restrs. and SS energy: 2.242 (S_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: 215 Temperature: 1.050000 Total energy: -688.211667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.211667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.434659 (E_RNA) where: Base-Base interactions energy: -468.347 where: short stacking energy: -199.012 Base-Backbone interact. energy: -1.012 local terms energy: -221.075760 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -661.099085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.099085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.436641 (E_RNA) where: Base-Base interactions energy: -452.429 where: short stacking energy: -196.184 Base-Backbone interact. energy: 0.237 local terms energy: -212.244792 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -616.289778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.289778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.003180 (E_RNA) where: Base-Base interactions energy: -400.636 where: short stacking energy: -180.062 Base-Backbone interact. energy: 0.691 local terms energy: -219.058224 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -584.772948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.772948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033210 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.938 local terms energy: -193.276513 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -577.518196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.518196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.380194 (E_RNA) where: Base-Base interactions energy: -391.573 where: short stacking energy: -155.740 Base-Backbone interact. energy: 0.340 local terms energy: -189.147828 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -546.346215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.346215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.844115 (E_RNA) where: Base-Base interactions energy: -355.181 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.739 local terms energy: -192.924067 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -505.120560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.120560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.330233 (E_RNA) where: Base-Base interactions energy: -337.271 where: short stacking energy: -127.037 Base-Backbone interact. energy: 0.385 local terms energy: -170.444458 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -739.118023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.118023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.644172 (E_RNA) where: Base-Base interactions energy: -504.464 where: short stacking energy: -217.779 Base-Backbone interact. energy: 5.542 local terms energy: -241.722454 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -62.818 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -730.504468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.504468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.629364 (E_RNA) where: Base-Base interactions energy: -500.736 where: short stacking energy: -212.177 Base-Backbone interact. energy: -0.317 local terms energy: -232.576262 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -717.090538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.090538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.282408 (E_RNA) where: Base-Base interactions energy: -485.160 where: short stacking energy: -213.291 Base-Backbone interact. energy: -0.827 local terms energy: -234.295849 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: 3.192 (S_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: -713.612517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.612517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.643086 (E_RNA) where: Base-Base interactions energy: -488.271 where: short stacking energy: -199.413 Base-Backbone interact. energy: -0.935 local terms energy: -227.437534 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -56.237 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -640.957902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.957902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.440725 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -187.652 Base-Backbone interact. energy: -0.684 local terms energy: -204.954587 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -59.468 Dist. restrs. and SS energy: 2.483 (S_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: 216 Temperature: 1.150000 Total energy: -649.065454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.065454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.739763 (E_RNA) where: Base-Base interactions energy: -450.419 where: short stacking energy: -196.009 Base-Backbone interact. energy: 0.006 local terms energy: -201.326062 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -56.956 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -583.925737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.925737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.750001 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -159.770 Base-Backbone interact. energy: -1.789 local terms energy: -181.447170 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -575.395663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.395663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.806843 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.741 local terms energy: -189.651425 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -549.601661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.601661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.432787 (E_RNA) where: Base-Base interactions energy: -383.978 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.587 local terms energy: -166.867005 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -502.567367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.567367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.606147 (E_RNA) where: Base-Base interactions energy: -352.833 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.209 local terms energy: -152.564691 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -744.648077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.648077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.338899 (E_RNA) where: Base-Base interactions energy: -507.401 where: short stacking energy: -210.225 Base-Backbone interact. energy: -1.839 local terms energy: -238.098766 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -742.029070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.029070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.092140 (E_RNA) where: Base-Base interactions energy: -502.944 where: short stacking energy: -213.477 Base-Backbone interact. energy: -0.734 local terms energy: -242.413465 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -696.272543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.272543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.853787 (E_RNA) where: Base-Base interactions energy: -466.878 where: short stacking energy: -190.844 Base-Backbone interact. energy: 0.590 local terms energy: -231.565519 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -716.644285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.644285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.484114 (E_RNA) where: Base-Base interactions energy: -490.088 where: short stacking energy: -216.432 Base-Backbone interact. energy: 0.299 local terms energy: -228.695378 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -67.802 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -639.535141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.535141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.341181 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -191.794 Base-Backbone interact. energy: -1.089 local terms energy: -205.548646 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -655.408601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.408601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.878848 (E_RNA) where: Base-Base interactions energy: -455.327 where: short stacking energy: -201.700 Base-Backbone interact. energy: 3.836 local terms energy: -206.387617 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -583.463000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.463000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.596932 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.406 local terms energy: -197.939701 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 2.134 (S_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: 217 Temperature: 1.250000 Total energy: -550.218037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.218037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.141462 (E_RNA) where: Base-Base interactions energy: -370.839 where: short stacking energy: -145.666 Base-Backbone interact. energy: -1.168 local terms energy: -181.134920 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -567.556086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.556086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865905 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -160.473 Base-Backbone interact. energy: -1.473 local terms energy: -183.445979 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -485.877926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.877926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.667805 (E_RNA) where: Base-Base interactions energy: -339.158 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.435 local terms energy: -153.074782 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -745.853546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.853546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.514674 (E_RNA) where: Base-Base interactions energy: -523.018 where: short stacking energy: -204.418 Base-Backbone interact. energy: -1.299 local terms energy: -225.197524 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -58.729 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -731.604551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.604551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.278789 (E_RNA) where: Base-Base interactions energy: -495.078 where: short stacking energy: -210.108 Base-Backbone interact. energy: -0.645 local terms energy: -238.556641 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -718.727891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.727891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.767823 (E_RNA) where: Base-Base interactions energy: -493.592 where: short stacking energy: -207.673 Base-Backbone interact. energy: 0.298 local terms energy: -226.473206 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -670.716527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.716527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.929111 (E_RNA) where: Base-Base interactions energy: -457.193 where: short stacking energy: -212.009 Base-Backbone interact. energy: -0.807 local terms energy: -214.928927 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: 2.213 (S_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: 218 Temperature: 1.100000 Total energy: -663.950636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.950636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.339961 (E_RNA) where: Base-Base interactions energy: -440.934 where: short stacking energy: -185.995 Base-Backbone interact. energy: 0.297 local terms energy: -224.702795 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -603.858135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.858135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.808338 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -168.625 Base-Backbone interact. energy: -1.129 local terms energy: -187.480148 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -571.149418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.857513 (E_RNA) where: Base-Base interactions energy: -390.850 where: short stacking energy: -155.557 Base-Backbone interact. energy: 0.404 local terms energy: -184.411635 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -551.556285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.556285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.826192 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.751 local terms energy: -174.926799 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -565.779287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.867500 (E_RNA) where: Base-Base interactions energy: -400.557 where: short stacking energy: -159.681 Base-Backbone interact. energy: 2.756 local terms energy: -171.066354 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -500.845773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.845773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.584044 (E_RNA) where: Base-Base interactions energy: -334.508 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.202 local terms energy: -169.874104 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -745.251824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.251824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.176927 (E_RNA) where: Base-Base interactions energy: -517.503 where: short stacking energy: -212.002 Base-Backbone interact. energy: -0.012 local terms energy: -231.661694 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -735.255776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.255776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.927514 (E_RNA) where: Base-Base interactions energy: -499.132 where: short stacking energy: -208.758 Base-Backbone interact. energy: -1.242 local terms energy: -236.553480 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -699.864864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.864864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.331558 (E_RNA) where: Base-Base interactions energy: -484.857 where: short stacking energy: -197.152 Base-Backbone interact. energy: -0.733 local terms energy: -217.741517 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -662.885379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.885379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.000957 (E_RNA) where: Base-Base interactions energy: -446.152 where: short stacking energy: -168.650 Base-Backbone interact. energy: -1.467 local terms energy: -217.382362 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -652.149463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.149463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.483612 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.820 local terms energy: -221.961226 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -620.940988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.940988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.796501 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -182.019 Base-Backbone interact. energy: -0.511 local terms energy: -199.216043 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -56.971 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -612.580378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.580378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.497294 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -174.254 Base-Backbone interact. energy: 1.938 local terms energy: -199.624877 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -584.705841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.288149 (E_RNA) where: Base-Base interactions energy: -400.470 where: short stacking energy: -160.742 Base-Backbone interact. energy: -1.947 local terms energy: -185.870230 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -504.717151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.717151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917370 (E_RNA) where: Base-Base interactions energy: -336.731 where: short stacking energy: -135.711 Base-Backbone interact. energy: 1.026 local terms energy: -173.212076 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -497.096213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.096213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.192793 (E_RNA) where: Base-Base interactions energy: -335.306 where: short stacking energy: -120.200 Base-Backbone interact. energy: 3.592 local terms energy: -170.478740 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -748.142538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.142538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.855176 (E_RNA) where: Base-Base interactions energy: -495.714 where: short stacking energy: -214.457 Base-Backbone interact. energy: -1.250 local terms energy: -252.890415 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -61.949 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -729.388794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.388794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.461771 (E_RNA) where: Base-Base interactions energy: -513.292 where: short stacking energy: -202.317 Base-Backbone interact. energy: 0.611 local terms energy: -219.780897 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -53.108 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -694.253690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.253690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.232659 (E_RNA) where: Base-Base interactions energy: -466.911 where: short stacking energy: -189.482 Base-Backbone interact. energy: -1.047 local terms energy: -228.274632 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -695.205364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.205364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.861745 (E_RNA) where: Base-Base interactions energy: -475.327 where: short stacking energy: -203.099 Base-Backbone interact. energy: -0.860 local terms energy: -221.674984 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -661.343629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.343629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.730350 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -181.783 Base-Backbone interact. energy: -1.210 local terms energy: -224.830028 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -602.028763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.677846 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -169.411 Base-Backbone interact. energy: -1.043 local terms energy: -201.130847 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -599.008640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.008640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.026094 (E_RNA) where: Base-Base interactions energy: -412.455 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.341 local terms energy: -188.230193 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -563.856627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.856627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.057122 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.643 local terms energy: -186.206617 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 4.200 (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: 220 Temperature: 1.300000 Total energy: -509.627776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.627776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.146199 (E_RNA) where: Base-Base interactions energy: -361.929 where: short stacking energy: -139.589 Base-Backbone interact. energy: -0.734 local terms energy: -152.483221 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -522.997511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.997511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.004729 (E_RNA) where: Base-Base interactions energy: -344.661 where: short stacking energy: -143.486 Base-Backbone interact. energy: -0.631 local terms energy: -182.712546 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -747.392199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.392199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.360072 (E_RNA) where: Base-Base interactions energy: -503.211 where: short stacking energy: -213.503 Base-Backbone interact. energy: -1.668 local terms energy: -244.480936 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -65.129 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -724.143679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.143679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.559757 (E_RNA) where: Base-Base interactions energy: -502.065 where: short stacking energy: -204.880 Base-Backbone interact. energy: -1.303 local terms energy: -222.190885 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -705.351105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.351105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.457956 (E_RNA) where: Base-Base interactions energy: -483.818 where: short stacking energy: -193.399 Base-Backbone interact. energy: -1.960 local terms energy: -222.680477 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -678.323601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.323601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.504857 (E_RNA) where: Base-Base interactions energy: -453.547 where: short stacking energy: -186.395 Base-Backbone interact. energy: -2.010 local terms energy: -224.947874 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -677.526914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.526914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.686066 (E_RNA) where: Base-Base interactions energy: -463.190 where: short stacking energy: -195.243 Base-Backbone interact. energy: -2.747 local terms energy: -214.749997 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -629.635528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.635528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.684058 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -184.971 Base-Backbone interact. energy: -1.618 local terms energy: -197.596149 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -610.028551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.028551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.294583 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -188.971 Base-Backbone interact. energy: 1.195 local terms energy: -187.040792 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -556.561736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.561736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.535233 (E_RNA) where: Base-Base interactions energy: -378.197 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.611 local terms energy: -180.727434 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -525.006981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.006981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.376846 (E_RNA) where: Base-Base interactions energy: -355.865 where: short stacking energy: -134.047 Base-Backbone interact. energy: -0.874 local terms energy: -173.638183 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -544.978102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.978102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.634554 (E_RNA) where: Base-Base interactions energy: -366.064 where: short stacking energy: -142.181 Base-Backbone interact. energy: -0.418 local terms energy: -183.152500 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -727.685862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.685862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.457351 (E_RNA) where: Base-Base interactions energy: -506.344 where: short stacking energy: -224.752 Base-Backbone interact. energy: -1.028 local terms energy: -223.085650 where: bonds (distance) C4'-P energy: -53.020 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -743.691889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.691889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.107720 (E_RNA) where: Base-Base interactions energy: -513.741 where: short stacking energy: -208.029 Base-Backbone interact. energy: -1.186 local terms energy: -231.180859 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -715.200295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.200295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.048083 (E_RNA) where: Base-Base interactions energy: -482.022 where: short stacking energy: -200.075 Base-Backbone interact. energy: -0.062 local terms energy: -236.964500 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -672.903795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.903795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.247950 (E_RNA) where: Base-Base interactions energy: -461.484 where: short stacking energy: -204.941 Base-Backbone interact. energy: -0.885 local terms energy: -213.879035 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -636.179028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.179028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.437263 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -180.726 Base-Backbone interact. energy: 0.193 local terms energy: -216.349272 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 2.258 (S_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: 222 Temperature: 1.150000 Total energy: -651.619129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.619129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.354412 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -200.822 Base-Backbone interact. energy: -0.106 local terms energy: -216.721590 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -63.376 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -565.108261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.108261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.192621 (E_RNA) where: Base-Base interactions energy: -368.930 where: short stacking energy: -156.823 Base-Backbone interact. energy: -1.320 local terms energy: -197.942694 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -591.051296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353007 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -156.451 Base-Backbone interact. energy: 4.447 local terms energy: -186.231116 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -562.870520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.463176 (E_RNA) where: Base-Base interactions energy: -379.531 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.680 local terms energy: -184.252578 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -522.658535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.658535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.088805 (E_RNA) where: Base-Base interactions energy: -367.571 where: short stacking energy: -134.935 Base-Backbone interact. energy: 0.857 local terms energy: -159.375179 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -750.937554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.937554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.998747 (E_RNA) where: Base-Base interactions energy: -514.021 where: short stacking energy: -225.552 Base-Backbone interact. energy: -0.059 local terms energy: -238.918298 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -757.398635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.398635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.194945 (E_RNA) where: Base-Base interactions energy: -511.463 where: short stacking energy: -215.250 Base-Backbone interact. energy: -0.875 local terms energy: -246.857441 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -68.137 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. 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: -716.795611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.795611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.358353 (E_RNA) where: Base-Base interactions energy: -478.085 where: short stacking energy: -209.235 Base-Backbone interact. energy: 0.472 local terms energy: -241.745610 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -690.379242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.379242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.989981 (E_RNA) where: Base-Base interactions energy: -460.499 where: short stacking energy: -196.936 Base-Backbone interact. energy: -0.001 local terms energy: -232.490022 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -57.484 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -671.530204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.530204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.958650 (E_RNA) where: Base-Base interactions energy: -454.324 where: short stacking energy: -190.273 Base-Backbone interact. energy: -0.928 local terms energy: -217.706729 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -607.351619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.351619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.833910 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.458 local terms energy: -201.505325 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -557.854733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.854733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.578961 (E_RNA) where: Base-Base interactions energy: -360.754 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.214 local terms energy: -198.611182 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -584.670777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.670777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.957548 (E_RNA) where: Base-Base interactions energy: -387.621 where: short stacking energy: -147.164 Base-Backbone interact. energy: -1.062 local terms energy: -198.274481 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -542.555913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.674470 (E_RNA) where: Base-Base interactions energy: -384.205 where: short stacking energy: -155.109 Base-Backbone interact. energy: -1.105 local terms energy: -161.364917 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -520.513302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.513302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.376050 (E_RNA) where: Base-Base interactions energy: -363.180 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.529 local terms energy: -157.667116 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -764.325279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.325279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.791924 (E_RNA) where: Base-Base interactions energy: -517.067 where: short stacking energy: -216.708 Base-Backbone interact. energy: 1.386 local terms energy: -251.110770 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -735.541183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.541183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.175958 (E_RNA) where: Base-Base interactions energy: -507.217 where: short stacking energy: -194.452 Base-Backbone interact. energy: -1.247 local terms energy: -228.712678 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -706.450766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.450766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.557095 (E_RNA) where: Base-Base interactions energy: -479.221 where: short stacking energy: -208.412 Base-Backbone interact. energy: -1.072 local terms energy: -228.264019 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -57.723 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -681.507237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.507237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.340740 (E_RNA) where: Base-Base interactions energy: -469.981 where: short stacking energy: -212.001 Base-Backbone interact. energy: 1.789 local terms energy: -215.148170 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -57.776 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -664.662602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.662602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.842607 (E_RNA) where: Base-Base interactions energy: -453.738 where: short stacking energy: -197.842 Base-Backbone interact. energy: -1.975 local terms energy: -211.130044 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -61.141 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -634.919432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.919432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.030026 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -185.875 Base-Backbone interact. energy: 3.401 local terms energy: -209.125268 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -601.927702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.927702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960257 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -181.121 Base-Backbone interact. energy: -2.911 local terms energy: -192.364765 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -568.741056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.741056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.007232 (E_RNA) where: Base-Base interactions energy: -381.326 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.497 local terms energy: -189.184877 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -530.491671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.491671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.793791 (E_RNA) where: Base-Base interactions energy: -346.555 where: short stacking energy: -130.461 Base-Backbone interact. energy: 0.409 local terms energy: -187.648539 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 3.302 (S_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: 224 Temperature: 1.350000 Total energy: -492.070973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.070973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.599985 (E_RNA) where: Base-Base interactions energy: -334.814 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.879 local terms energy: -162.907228 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -744.724512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.724512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.289214 (E_RNA) where: Base-Base interactions energy: -499.393 where: short stacking energy: -215.868 Base-Backbone interact. energy: -0.367 local terms energy: -246.529082 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -730.176894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.176894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.564448 (E_RNA) where: Base-Base interactions energy: -503.671 where: short stacking energy: -194.890 Base-Backbone interact. energy: -0.974 local terms energy: -227.919321 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -715.680802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.680802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.347651 (E_RNA) where: Base-Base interactions energy: -512.311 where: short stacking energy: -202.417 Base-Backbone interact. energy: -1.294 local terms energy: -204.742533 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -671.790034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.790034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.059454 (E_RNA) where: Base-Base interactions energy: -453.211 where: short stacking energy: -201.808 Base-Backbone interact. energy: -0.302 local terms energy: -219.546654 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -669.725834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.725834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.000390 (E_RNA) where: Base-Base interactions energy: -463.739 where: short stacking energy: -201.710 Base-Backbone interact. energy: -1.594 local terms energy: -206.667412 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -63.291 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -625.817996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.817996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.790947 (E_RNA) where: Base-Base interactions energy: -422.383 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.834 local terms energy: -204.573500 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -602.208443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.208443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.621857 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -161.152 Base-Backbone interact. energy: 1.206 local terms energy: -191.699530 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -576.589130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.589130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.478481 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.258 local terms energy: -180.263600 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -547.464887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.464887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.026999 (E_RNA) where: Base-Base interactions energy: -374.063 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.047 local terms energy: -174.917052 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -516.539756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.539756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.595434 (E_RNA) where: Base-Base interactions energy: -350.409 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.037 local terms energy: -173.149208 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -764.115526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.115526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.400506 (E_RNA) where: Base-Base interactions energy: -507.559 where: short stacking energy: -221.956 Base-Backbone interact. energy: -0.872 local terms energy: -257.969627 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -734.545982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.545982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.528089 (E_RNA) where: Base-Base interactions energy: -497.419 where: short stacking energy: -198.103 Base-Backbone interact. energy: -1.106 local terms energy: -237.003536 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -56.658 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -715.012896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.012896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.346403 (E_RNA) where: Base-Base interactions energy: -491.168 where: short stacking energy: -196.814 Base-Backbone interact. energy: -0.603 local terms energy: -225.575886 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -665.090177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.090177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.922644 (E_RNA) where: Base-Base interactions energy: -453.605 where: short stacking energy: -192.593 Base-Backbone interact. energy: -1.643 local terms energy: -211.674956 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -689.682265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.682265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.153071 (E_RNA) where: Base-Base interactions energy: -475.374 where: short stacking energy: -202.194 Base-Backbone interact. energy: 2.578 local terms energy: -218.356716 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -645.231335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.231335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.625724 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -185.258 Base-Backbone interact. energy: -1.401 local terms energy: -229.088198 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -592.493813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.493813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.537031 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -180.720 Base-Backbone interact. energy: 1.876 local terms energy: -178.170433 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -568.651017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.651017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073434 (E_RNA) where: Base-Base interactions energy: -395.596 where: short stacking energy: -156.362 Base-Backbone interact. energy: 0.414 local terms energy: -175.891386 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 2.422 (S_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: 226 Temperature: 1.300000 Total energy: -530.027802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.027802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.397121 (E_RNA) where: Base-Base interactions energy: -349.565 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.373 local terms energy: -186.458799 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -539.737202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.737202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.723355 (E_RNA) where: Base-Base interactions energy: -374.664 where: short stacking energy: -147.331 Base-Backbone interact. energy: 1.722 local terms energy: -169.780842 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -742.710124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.710124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.548051 (E_RNA) where: Base-Base interactions energy: -516.568 where: short stacking energy: -210.118 Base-Backbone interact. energy: -2.003 local terms energy: -225.977763 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -58.728 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -725.523227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.523227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.720353 (E_RNA) where: Base-Base interactions energy: -477.128 where: short stacking energy: -214.254 Base-Backbone interact. energy: 1.846 local terms energy: -252.438257 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -67.552 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -728.941507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.941507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.812955 (E_RNA) where: Base-Base interactions energy: -511.627 where: short stacking energy: -209.207 Base-Backbone interact. energy: -1.364 local terms energy: -217.822215 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -665.969721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.969721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.144372 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -186.492 Base-Backbone interact. energy: -1.243 local terms energy: -224.295290 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -56.210 Dist. restrs. and SS energy: 2.175 (S_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: 227 Temperature: 1.100000 Total energy: -676.235669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.235669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.922526 (E_RNA) where: Base-Base interactions energy: -456.616 where: short stacking energy: -197.985 Base-Backbone interact. energy: 0.848 local terms energy: -223.155002 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -610.262303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.262303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.577496 (E_RNA) where: Base-Base interactions energy: -406.733 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.162 local terms energy: -207.682490 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -605.487160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.487160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.051457 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.423 local terms energy: -202.472522 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -590.850200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.850200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159091 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.179 local terms energy: -172.193600 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -522.369556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.369556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.406156 (E_RNA) where: Base-Base interactions energy: -346.547 where: short stacking energy: -145.927 Base-Backbone interact. energy: 0.219 local terms energy: -180.078112 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -537.123123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.123123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.352026 (E_RNA) where: Base-Base interactions energy: -366.086 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.058 local terms energy: -173.208365 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -738.374685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.374685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.661665 (E_RNA) where: Base-Base interactions energy: -507.330 where: short stacking energy: -218.067 Base-Backbone interact. energy: 0.102 local terms energy: -232.434533 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -738.023849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.023849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.849637 (E_RNA) where: Base-Base interactions energy: -497.903 where: short stacking energy: -210.558 Base-Backbone interact. energy: -1.881 local terms energy: -240.065790 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -65.762 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -728.611513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.611513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.457255 (E_RNA) where: Base-Base interactions energy: -499.096 where: short stacking energy: -216.778 Base-Backbone interact. energy: -0.342 local terms energy: -233.018756 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: 3.846 (S_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: 228 Temperature: 1.050000 Total energy: -674.906319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.906319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.126954 (E_RNA) where: Base-Base interactions energy: -468.781 where: short stacking energy: -201.963 Base-Backbone interact. energy: 4.264 local terms energy: -211.610752 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -647.923578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.923578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.684385 (E_RNA) where: Base-Base interactions energy: -440.554 where: short stacking energy: -187.281 Base-Backbone interact. energy: -0.628 local terms energy: -209.502982 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -609.694933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.694933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.503731 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -182.681 Base-Backbone interact. energy: 0.670 local terms energy: -206.462427 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -569.283712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.283712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.400967 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.740 local terms energy: -181.418367 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 3.117 (S_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: 228 Temperature: 1.250000 Total energy: -576.492575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.492575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.949391 (E_RNA) where: Base-Base interactions energy: -372.093 where: short stacking energy: -152.384 Base-Backbone interact. energy: 1.100 local terms energy: -209.956945 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 4.457 (S_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: -527.456917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.456917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.016972 (E_RNA) where: Base-Base interactions energy: -363.056 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.512 local terms energy: -169.448487 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -525.079524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.079524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.204482 (E_RNA) where: Base-Base interactions energy: -352.648 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.248 local terms energy: -173.309008 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -737.576398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.576398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.529776 (E_RNA) where: Base-Base interactions energy: -497.889 where: short stacking energy: -210.137 Base-Backbone interact. energy: -0.427 local terms energy: -241.213277 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -58.327 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -730.217466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.217466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.063588 (E_RNA) where: Base-Base interactions energy: -498.370 where: short stacking energy: -222.778 Base-Backbone interact. energy: -0.507 local terms energy: -233.186548 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -61.859 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -723.399284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.399284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.197579 (E_RNA) where: Base-Base interactions energy: -500.044 where: short stacking energy: -199.046 Base-Backbone interact. energy: -1.240 local terms energy: -223.913913 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -673.902180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.902180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.518127 (E_RNA) where: Base-Base interactions energy: -463.518 where: short stacking energy: -181.164 Base-Backbone interact. energy: -0.694 local terms energy: -211.306060 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -642.705974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.705974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.525301 (E_RNA) where: Base-Base interactions energy: -431.907 where: short stacking energy: -175.120 Base-Backbone interact. energy: -2.096 local terms energy: -210.522011 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -610.609914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.609914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.986669 (E_RNA) where: Base-Base interactions energy: -426.831 where: short stacking energy: -184.187 Base-Backbone interact. energy: -1.181 local terms energy: -184.974843 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 2.377 (S_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: 229 Temperature: 1.200000 Total energy: -562.537357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.537357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.876457 (E_RNA) where: Base-Base interactions energy: -391.436 where: short stacking energy: -157.639 Base-Backbone interact. energy: -1.420 local terms energy: -173.021077 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -579.731066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.731066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.297352 (E_RNA) where: Base-Base interactions energy: -393.817 where: short stacking energy: -171.117 Base-Backbone interact. energy: -1.833 local terms energy: -187.647332 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -558.963649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.963649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393228 (E_RNA) where: Base-Base interactions energy: -392.459 where: short stacking energy: -167.506 Base-Backbone interact. energy: -1.367 local terms energy: -166.566366 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -524.211743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.211743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.070764 (E_RNA) where: Base-Base interactions energy: -369.778 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.819 local terms energy: -154.473843 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -750.581337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.581337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.490834 (E_RNA) where: Base-Base interactions energy: -503.355 where: short stacking energy: -221.997 Base-Backbone interact. energy: -0.984 local terms energy: -248.151199 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -68.296 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -727.574117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.574117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.139758 (E_RNA) where: Base-Base interactions energy: -483.144 where: short stacking energy: -194.597 Base-Backbone interact. energy: -0.107 local terms energy: -246.888321 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 2.566 (S_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: 230 Temperature: 1.000000 Total energy: -712.085043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.085043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.604579 (E_RNA) where: Base-Base interactions energy: -478.627 where: short stacking energy: -199.491 Base-Backbone interact. energy: -2.302 local terms energy: -233.675188 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -660.117063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.117063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.277344 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -188.705 Base-Backbone interact. energy: 0.823 local terms energy: -222.835024 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -663.819018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.819018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.878207 (E_RNA) where: Base-Base interactions energy: -446.385 where: short stacking energy: -182.894 Base-Backbone interact. energy: -0.168 local terms energy: -219.325071 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -62.311 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -607.018273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.018273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.391377 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -166.250 Base-Backbone interact. energy: -1.385 local terms energy: -197.500959 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -569.837771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.837771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066971 (E_RNA) where: Base-Base interactions energy: -382.741 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.663 local terms energy: -188.662642 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -547.616953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.712712 (E_RNA) where: Base-Base interactions energy: -375.082 where: short stacking energy: -154.857 Base-Backbone interact. energy: -1.561 local terms energy: -175.069478 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -553.543617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.543617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.679395 (E_RNA) where: Base-Base interactions energy: -377.374 where: short stacking energy: -145.168 Base-Backbone interact. energy: 0.153 local terms energy: -178.459075 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -534.929528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.929528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929528 (E_RNA) where: Base-Base interactions energy: -399.425 where: short stacking energy: -148.590 Base-Backbone interact. energy: 0.189 local terms energy: -137.693475 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -759.259362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.259362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.900043 (E_RNA) where: Base-Base interactions energy: -510.392 where: short stacking energy: -222.785 Base-Backbone interact. energy: -0.779 local terms energy: -249.729233 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -72.026 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -730.281316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.281316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.157536 (E_RNA) where: Base-Base interactions energy: -493.400 where: short stacking energy: -201.426 Base-Backbone interact. energy: -0.126 local terms energy: -239.631695 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -57.080 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -713.760295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.760295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.169006 (E_RNA) where: Base-Base interactions energy: -488.700 where: short stacking energy: -204.763 Base-Backbone interact. energy: -0.436 local terms energy: -227.033016 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -681.358617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.358617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.897766 (E_RNA) where: Base-Base interactions energy: -455.258 where: short stacking energy: -189.933 Base-Backbone interact. energy: 0.202 local terms energy: -228.841594 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -639.095045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.095045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.730914 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -189.633 Base-Backbone interact. energy: -1.215 local terms energy: -217.712313 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -637.611312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.611312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.610601 (E_RNA) where: Base-Base interactions energy: -442.967 where: short stacking energy: -186.806 Base-Backbone interact. energy: 4.755 local terms energy: -201.398669 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -601.504271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.504271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.450988 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -176.844 Base-Backbone interact. energy: 0.867 local terms energy: -188.589472 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -540.896317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.896317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.220329 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.673 local terms energy: -179.031267 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -556.455233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.455233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.724964 (E_RNA) where: Base-Base interactions energy: -382.942 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.914 local terms energy: -174.869525 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -559.770983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.770983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.534470 (E_RNA) where: Base-Base interactions energy: -392.709 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.984 local terms energy: -169.841957 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -735.204009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.204009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.721818 (E_RNA) where: Base-Base interactions energy: -504.936 where: short stacking energy: -218.877 Base-Backbone interact. energy: -0.030 local terms energy: -231.755345 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -720.929263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.929263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.419770 (E_RNA) where: Base-Base interactions energy: -492.412 where: short stacking energy: -210.612 Base-Backbone interact. energy: -0.851 local terms energy: -229.157172 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -682.914550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.914550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.536596 (E_RNA) where: Base-Base interactions energy: -462.154 where: short stacking energy: -188.340 Base-Backbone interact. energy: -1.007 local terms energy: -221.376575 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -660.142540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.142540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.822005 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -180.018 Base-Backbone interact. energy: -0.574 local terms energy: -224.106225 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -664.606308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.606308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.266018 (E_RNA) where: Base-Base interactions energy: -467.467 where: short stacking energy: -194.821 Base-Backbone interact. energy: 0.863 local terms energy: -199.661618 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -637.482954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.482954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.913623 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -188.398 Base-Backbone interact. energy: -2.032 local terms energy: -187.924451 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -57.972 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -559.980790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.980790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.725164 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.241 local terms energy: -197.417895 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -578.737796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.737796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603229 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.793 local terms energy: -170.211142 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -577.853649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.045092 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -158.965 Base-Backbone interact. energy: 0.137 local terms energy: -160.801842 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -536.238961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.238961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.197605 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -151.953 Base-Backbone interact. energy: -1.928 local terms energy: -159.703751 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -756.792706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.792706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.262910 (E_RNA) where: Base-Base interactions energy: -532.007 where: short stacking energy: -211.162 Base-Backbone interact. energy: -0.697 local terms energy: -225.559134 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -746.074759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.074759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.348778 (E_RNA) where: Base-Base interactions energy: -509.811 where: short stacking energy: -208.927 Base-Backbone interact. energy: -0.932 local terms energy: -237.605911 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -724.255273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.255273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.321629 (E_RNA) where: Base-Base interactions energy: -485.427 where: short stacking energy: -214.430 Base-Backbone interact. energy: 0.820 local terms energy: -241.714091 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -667.785270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.785270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.438179 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -184.083 Base-Backbone interact. energy: -0.769 local terms energy: -230.160999 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -635.796277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.796277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.833219 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -189.846 Base-Backbone interact. energy: -1.197 local terms energy: -207.609621 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -642.771562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.771562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.448870 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -187.560 Base-Backbone interact. energy: -1.301 local terms energy: -207.519426 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -567.161229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.161229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316809 (E_RNA) where: Base-Base interactions energy: -386.777 where: short stacking energy: -147.631 Base-Backbone interact. energy: -0.991 local terms energy: -183.547979 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -570.172583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.172583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.558829 (E_RNA) where: Base-Base interactions energy: -403.377 where: short stacking energy: -158.510 Base-Backbone interact. energy: -1.260 local terms energy: -167.922087 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -546.992448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.992448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.876905 (E_RNA) where: Base-Base interactions energy: -373.860 where: short stacking energy: -140.349 Base-Backbone interact. energy: -2.277 local terms energy: -172.740635 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -581.684767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.684767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594648 (E_RNA) where: Base-Base interactions energy: -408.058 where: short stacking energy: -167.712 Base-Backbone interact. energy: 1.683 local terms energy: -177.219609 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -737.655571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.655571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.160865 (E_RNA) where: Base-Base interactions energy: -510.129 where: short stacking energy: -221.452 Base-Backbone interact. energy: 0.129 local terms energy: -229.161091 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -726.949913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.949913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.610890 (E_RNA) where: Base-Base interactions energy: -499.256 where: short stacking energy: -209.963 Base-Backbone interact. energy: -1.328 local terms energy: -229.027666 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -694.118201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.118201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.278917 (E_RNA) where: Base-Base interactions energy: -472.441 where: short stacking energy: -204.125 Base-Backbone interact. energy: -0.441 local terms energy: -223.396967 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -697.293319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.293319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.021888 (E_RNA) where: Base-Base interactions energy: -480.680 where: short stacking energy: -202.760 Base-Backbone interact. energy: -1.216 local terms energy: -217.125753 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -56.284 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -659.066379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.066379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.923081 (E_RNA) where: Base-Base interactions energy: -451.463 where: short stacking energy: -207.504 Base-Backbone interact. energy: -0.812 local terms energy: -208.648826 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -603.776318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.151882 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -165.993 Base-Backbone interact. energy: 0.613 local terms energy: -196.094476 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -575.142089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043200 (E_RNA) where: Base-Base interactions energy: -383.911 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.484 local terms energy: -192.647610 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -545.310066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.310066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891951 (E_RNA) where: Base-Base interactions energy: -371.590 where: short stacking energy: -156.739 Base-Backbone interact. energy: 0.701 local terms energy: -181.002535 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -589.011157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.011157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.678455 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -187.144 Base-Backbone interact. energy: 2.046 local terms energy: -183.580847 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -558.162566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954943 (E_RNA) where: Base-Base interactions energy: -364.612 where: short stacking energy: -135.011 Base-Backbone interact. energy: -0.930 local terms energy: -196.413451 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -736.219857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.219857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.103316 (E_RNA) where: Base-Base interactions energy: -495.727 where: short stacking energy: -225.576 Base-Backbone interact. energy: -0.546 local terms energy: -241.830264 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -67.576 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -714.952600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.952600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.875464 (E_RNA) where: Base-Base interactions energy: -480.126 where: short stacking energy: -204.036 Base-Backbone interact. energy: -1.637 local terms energy: -236.112245 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -701.876131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.876131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.464524 (E_RNA) where: Base-Base interactions energy: -481.409 where: short stacking energy: -212.306 Base-Backbone interact. energy: -0.546 local terms energy: -221.509256 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -662.063434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.063434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.710902 (E_RNA) where: Base-Base interactions energy: -448.472 where: short stacking energy: -191.867 Base-Backbone interact. energy: -1.329 local terms energy: -213.909613 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -672.312684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.312684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.265264 (E_RNA) where: Base-Base interactions energy: -459.952 where: short stacking energy: -197.159 Base-Backbone interact. energy: 1.289 local terms energy: -215.602304 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -631.055744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.055744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.125027 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.882 local terms energy: -214.048116 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -581.096357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.096357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.971102 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -174.618 Base-Backbone interact. energy: -0.725 local terms energy: -181.837499 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -599.885408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.938314 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -166.318 Base-Backbone interact. energy: 1.385 local terms energy: -191.364618 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -504.254445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.254445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.827809 (E_RNA) where: Base-Base interactions energy: -364.176 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.371 local terms energy: -144.281254 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -545.534770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.534770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.892803 (E_RNA) where: Base-Base interactions energy: -370.783 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.299 local terms energy: -177.810072 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -730.346161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.346161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.956470 (E_RNA) where: Base-Base interactions energy: -492.319 where: short stacking energy: -217.669 Base-Backbone interact. energy: -1.324 local terms energy: -238.313668 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -57.838 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -725.394284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.394284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.500915 (E_RNA) where: Base-Base interactions energy: -485.355 where: short stacking energy: -203.735 Base-Backbone interact. energy: 1.548 local terms energy: -243.694255 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -63.094 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -703.091251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.091251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.104333 (E_RNA) where: Base-Base interactions energy: -491.994 where: short stacking energy: -213.242 Base-Backbone interact. energy: -1.069 local terms energy: -215.041229 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 5.013 (S_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: 236 Temperature: 1.050000 Total energy: -667.631426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.631426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.590287 (E_RNA) where: Base-Base interactions energy: -446.631 where: short stacking energy: -203.368 Base-Backbone interact. energy: -0.438 local terms energy: -222.521686 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -55.735 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -649.220882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.220882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.744722 (E_RNA) where: Base-Base interactions energy: -437.806 where: short stacking energy: -188.672 Base-Backbone interact. energy: -1.095 local terms energy: -212.844051 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -632.642261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.642261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.835854 (E_RNA) where: Base-Base interactions energy: -424.309 where: short stacking energy: -170.550 Base-Backbone interact. energy: -1.180 local terms energy: -212.347309 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 5.194 (S_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: 236 Temperature: 1.200000 Total energy: -578.675100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.675100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.098600 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -159.200 Base-Backbone interact. energy: -1.015 local terms energy: -178.935613 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -559.279912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.279912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150329 (E_RNA) where: Base-Base interactions energy: -377.044 where: short stacking energy: -155.663 Base-Backbone interact. energy: -1.255 local terms energy: -183.851305 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -529.438575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.438575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.889750 (E_RNA) where: Base-Base interactions energy: -362.736 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.717 local terms energy: -173.436402 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -518.341180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.341180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.854719 (E_RNA) where: Base-Base interactions energy: -360.813 where: short stacking energy: -148.635 Base-Backbone interact. energy: 1.004 local terms energy: -161.045444 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -744.812426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.812426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.462179 (E_RNA) where: Base-Base interactions energy: -499.196 where: short stacking energy: -222.774 Base-Backbone interact. energy: -0.347 local terms energy: -246.918514 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -733.552884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.552884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.972543 (E_RNA) where: Base-Base interactions energy: -514.680 where: short stacking energy: -212.679 Base-Backbone interact. energy: 0.062 local terms energy: -222.354585 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -715.978631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.978631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.328032 (E_RNA) where: Base-Base interactions energy: -480.907 where: short stacking energy: -205.245 Base-Backbone interact. energy: 0.522 local terms energy: -236.943275 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -677.352587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.352587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.963047 (E_RNA) where: Base-Base interactions energy: -465.852 where: short stacking energy: -207.833 Base-Backbone interact. energy: -0.713 local terms energy: -214.398018 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -643.832538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.832538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.516297 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -180.057 Base-Backbone interact. energy: 0.803 local terms energy: -207.453790 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -628.492636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.492636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.256185 (E_RNA) where: Base-Base interactions energy: -418.734 where: short stacking energy: -182.150 Base-Backbone interact. energy: 0.682 local terms energy: -216.204647 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -627.761035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.761035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.347093 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -196.558 Base-Backbone interact. energy: -0.672 local terms energy: -191.273515 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -558.286881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.286881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.956526 (E_RNA) where: Base-Base interactions energy: -385.248 where: short stacking energy: -152.942 Base-Backbone interact. energy: 1.119 local terms energy: -175.827009 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -549.951730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.951730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.015578 (E_RNA) where: Base-Base interactions energy: -376.754 where: short stacking energy: -152.168 Base-Backbone interact. energy: 2.551 local terms energy: -177.812034 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -524.330272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.330272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.439909 (E_RNA) where: Base-Base interactions energy: -371.413 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.941 local terms energy: -158.086504 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -736.029966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.029966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.823270 (E_RNA) where: Base-Base interactions energy: -493.373 where: short stacking energy: -200.200 Base-Backbone interact. energy: -1.301 local terms energy: -243.148964 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -756.648503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.648503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.114925 (E_RNA) where: Base-Base interactions energy: -505.653 where: short stacking energy: -228.739 Base-Backbone interact. energy: 0.753 local terms energy: -253.215210 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -70.451 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -711.416073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.416073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.759731 (E_RNA) where: Base-Base interactions energy: -484.658 where: short stacking energy: -211.030 Base-Backbone interact. energy: -0.748 local terms energy: -228.353743 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -61.340 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -677.229683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.229683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.590962 (E_RNA) where: Base-Base interactions energy: -458.318 where: short stacking energy: -206.020 Base-Backbone interact. energy: 0.561 local terms energy: -221.834533 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -640.373153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.373153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.588509 (E_RNA) where: Base-Base interactions energy: -442.992 where: short stacking energy: -184.076 Base-Backbone interact. energy: -1.310 local terms energy: -198.286445 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -614.560219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.560219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.339553 (E_RNA) where: Base-Base interactions energy: -432.994 where: short stacking energy: -179.385 Base-Backbone interact. energy: -1.039 local terms energy: -187.306474 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -594.601086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.601086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667097 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.057 local terms energy: -182.450490 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -598.495637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.495637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.583782 (E_RNA) where: Base-Base interactions energy: -404.773 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.368 local terms energy: -195.442678 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -561.503565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.503565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.890336 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.161 local terms energy: -169.303260 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -527.452358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.452358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.517972 (E_RNA) where: Base-Base interactions energy: -348.690 where: short stacking energy: -141.704 Base-Backbone interact. energy: -1.611 local terms energy: -184.216490 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -728.638080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.638080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.250194 (E_RNA) where: Base-Base interactions energy: -510.154 where: short stacking energy: -196.779 Base-Backbone interact. energy: -0.434 local terms energy: -220.661272 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -717.212950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.212950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.890910 (E_RNA) where: Base-Base interactions energy: -484.247 where: short stacking energy: -207.155 Base-Backbone interact. energy: -2.086 local terms energy: -233.557441 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -733.718643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.718643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.900448 (E_RNA) where: Base-Base interactions energy: -489.374 where: short stacking energy: -212.865 Base-Backbone interact. energy: -0.507 local terms energy: -246.019203 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -65.760 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -686.029036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.029036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.507679 (E_RNA) where: Base-Base interactions energy: -473.607 where: short stacking energy: -189.206 Base-Backbone interact. energy: 0.374 local terms energy: -214.273935 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -56.711 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -672.874070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.874070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.137759 (E_RNA) where: Base-Base interactions energy: -465.890 where: short stacking energy: -210.174 Base-Backbone interact. energy: -0.567 local terms energy: -208.680034 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -62.403 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -621.294722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.294722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.714971 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.309 local terms energy: -207.157502 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -53.737 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -633.180336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.180336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.186887 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -167.625 Base-Backbone interact. energy: 4.609 local terms energy: -221.445271 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -55.500 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -571.337150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.337150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412440 (E_RNA) where: Base-Base interactions energy: -398.114 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.151 local terms energy: -176.146597 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -589.258747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.258747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.132399 (E_RNA) where: Base-Base interactions energy: -386.270 where: short stacking energy: -157.469 Base-Backbone interact. energy: -1.810 local terms energy: -204.053059 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -517.850106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.850106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.730498 (E_RNA) where: Base-Base interactions energy: -363.769 where: short stacking energy: -146.357 Base-Backbone interact. energy: 0.257 local terms energy: -158.218084 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -753.032182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.032182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.199302 (E_RNA) where: Base-Base interactions energy: -514.712 where: short stacking energy: -214.033 Base-Backbone interact. energy: 1.660 local terms energy: -243.147343 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -737.378393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.378393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.798330 (E_RNA) where: Base-Base interactions energy: -492.259 where: short stacking energy: -204.893 Base-Backbone interact. energy: -1.319 local terms energy: -247.220156 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: 3.420 (S_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: 240 Temperature: 1.000000 Total energy: -703.846006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.846006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.729680 (E_RNA) where: Base-Base interactions energy: -485.911 where: short stacking energy: -193.297 Base-Backbone interact. energy: -0.859 local terms energy: -218.959712 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -679.499202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.499202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.082934 (E_RNA) where: Base-Base interactions energy: -460.585 where: short stacking energy: -198.814 Base-Backbone interact. energy: -0.564 local terms energy: -220.934557 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 2.584 (S_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: -669.356466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.356466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.529416 (E_RNA) where: Base-Base interactions energy: -450.735 where: short stacking energy: -193.104 Base-Backbone interact. energy: -0.766 local terms energy: -220.027617 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -58.685 Dist. restrs. and SS energy: 2.173 (S_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: 240 Temperature: 1.150000 Total energy: -622.152605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.152605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.128869 (E_RNA) where: Base-Base interactions energy: -447.147 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.411 local terms energy: -176.570707 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -602.063755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.063755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.797750 (E_RNA) where: Base-Base interactions energy: -434.615 where: short stacking energy: -175.964 Base-Backbone interact. energy: -1.339 local terms energy: -172.843001 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -599.459379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.459379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.049415 (E_RNA) where: Base-Base interactions energy: -397.389 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.564 local terms energy: -204.096575 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -562.503602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.272882 (E_RNA) where: Base-Base interactions energy: -383.947 where: short stacking energy: -152.562 Base-Backbone interact. energy: 1.816 local terms energy: -184.142445 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -510.436876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.436876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.502800 (E_RNA) where: Base-Base interactions energy: -348.032 where: short stacking energy: -132.545 Base-Backbone interact. energy: -0.309 local terms energy: -164.161731 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -755.498644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.498644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.902579 (E_RNA) where: Base-Base interactions energy: -507.840 where: short stacking energy: -218.026 Base-Backbone interact. energy: -1.259 local terms energy: -247.803539 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -737.664517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.664517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.458211 (E_RNA) where: Base-Base interactions energy: -496.343 where: short stacking energy: -211.723 Base-Backbone interact. energy: -0.836 local terms energy: -242.278910 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -691.106629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.106629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.194980 (E_RNA) where: Base-Base interactions energy: -471.184 where: short stacking energy: -200.355 Base-Backbone interact. energy: -0.457 local terms energy: -220.554234 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -59.916 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -683.139129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.139129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.222540 (E_RNA) where: Base-Base interactions energy: -458.073 where: short stacking energy: -199.369 Base-Backbone interact. energy: -0.181 local terms energy: -226.968322 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -657.128647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.128647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.916888 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -191.711 Base-Backbone interact. energy: -1.746 local terms energy: -218.138412 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -630.943771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.943771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.869132 (E_RNA) where: Base-Base interactions energy: -449.313 where: short stacking energy: -176.544 Base-Backbone interact. energy: -0.930 local terms energy: -182.626283 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -597.666632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.666632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.515483 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -155.202 Base-Backbone interact. energy: -1.034 local terms energy: -185.829401 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -585.762868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.762868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.086896 (E_RNA) where: Base-Base interactions energy: -387.155 where: short stacking energy: -167.417 Base-Backbone interact. energy: -2.387 local terms energy: -198.544555 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -536.311263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.311263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.713826 (E_RNA) where: Base-Base interactions energy: -360.846 where: short stacking energy: -146.580 Base-Backbone interact. energy: -2.003 local terms energy: -175.864630 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -503.041889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.041889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.074272 (E_RNA) where: Base-Base interactions energy: -339.131 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.815 local terms energy: -165.129020 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -754.407515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.407515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.571327 (E_RNA) where: Base-Base interactions energy: -514.619 where: short stacking energy: -222.970 Base-Backbone interact. energy: -0.613 local terms energy: -241.339205 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -64.512 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -751.412618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.412618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.431476 (E_RNA) where: Base-Base interactions energy: -508.073 where: short stacking energy: -214.141 Base-Backbone interact. energy: -0.101 local terms energy: -245.257434 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -708.665043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.665043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.455360 (E_RNA) where: Base-Base interactions energy: -486.652 where: short stacking energy: -205.378 Base-Backbone interact. energy: -0.377 local terms energy: -223.426860 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -57.504 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -665.213784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.213784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.791509 (E_RNA) where: Base-Base interactions energy: -463.898 where: short stacking energy: -179.714 Base-Backbone interact. energy: -0.822 local terms energy: -203.071591 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -634.724329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.724329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.737130 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -181.785 Base-Backbone interact. energy: -1.853 local terms energy: -202.557522 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -608.424009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.424009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.769651 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -174.814 Base-Backbone interact. energy: -1.577 local terms energy: -187.883862 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -602.682630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.682630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.777540 (E_RNA) where: Base-Base interactions energy: -426.286 where: short stacking energy: -169.904 Base-Backbone interact. energy: -1.235 local terms energy: -182.256945 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -530.265038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.265038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.268143 (E_RNA) where: Base-Base interactions energy: -358.491 where: short stacking energy: -151.623 Base-Backbone interact. energy: 2.129 local terms energy: -177.906620 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -564.931646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.061262 (E_RNA) where: Base-Base interactions energy: -391.456 where: short stacking energy: -173.565 Base-Backbone interact. energy: -0.289 local terms energy: -175.316024 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -503.909479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.909479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.925660 (E_RNA) where: Base-Base interactions energy: -331.194 where: short stacking energy: -140.846 Base-Backbone interact. energy: 0.990 local terms energy: -177.721783 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -753.812368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.812368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.477559 (E_RNA) where: Base-Base interactions energy: -511.266 where: short stacking energy: -220.667 Base-Backbone interact. energy: -1.057 local terms energy: -243.154409 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -739.570067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.570067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.275085 (E_RNA) where: Base-Base interactions energy: -504.353 where: short stacking energy: -207.326 Base-Backbone interact. energy: -1.241 local terms energy: -236.681240 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -691.298687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.298687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.932359 (E_RNA) where: Base-Base interactions energy: -485.143 where: short stacking energy: -207.049 Base-Backbone interact. energy: -1.242 local terms energy: -206.547240 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -676.160217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.160217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.644803 (E_RNA) where: Base-Base interactions energy: -468.706 where: short stacking energy: -205.587 Base-Backbone interact. energy: -0.013 local terms energy: -209.925051 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -633.280931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.280931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.765390 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -167.304 Base-Backbone interact. energy: 0.263 local terms energy: -198.593786 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -643.395995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.395995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.790801 (E_RNA) where: Base-Base interactions energy: -435.627 where: short stacking energy: -177.834 Base-Backbone interact. energy: 0.192 local terms energy: -210.355368 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -575.582119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.582119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137289 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -169.111 Base-Backbone interact. energy: -1.186 local terms energy: -180.672808 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -585.719058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.719058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.159444 (E_RNA) where: Base-Base interactions energy: -399.736 where: short stacking energy: -169.265 Base-Backbone interact. energy: -1.672 local terms energy: -187.751792 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 3.440 (S_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: 243 Temperature: 1.300000 Total energy: -557.000196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.000196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.593466 (E_RNA) where: Base-Base interactions energy: -378.716 where: short stacking energy: -141.531 Base-Backbone interact. energy: -0.773 local terms energy: -181.104252 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -513.665650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.665650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.123277 (E_RNA) where: Base-Base interactions energy: -350.120 where: short stacking energy: -151.699 Base-Backbone interact. energy: -1.116 local terms energy: -164.887446 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. 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: -764.378121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.378121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.181733 (E_RNA) where: Base-Base interactions energy: -528.349 where: short stacking energy: -212.447 Base-Backbone interact. energy: 1.876 local terms energy: -240.709095 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -739.812744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.812744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.903166 (E_RNA) where: Base-Base interactions energy: -509.959 where: short stacking energy: -224.034 Base-Backbone interact. energy: -0.230 local terms energy: -231.714759 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -58.720 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -702.528845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.528845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.153370 (E_RNA) where: Base-Base interactions energy: -493.458 where: short stacking energy: -207.215 Base-Backbone interact. energy: -0.430 local terms energy: -210.265376 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -681.727803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.727803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.872331 (E_RNA) where: Base-Base interactions energy: -467.598 where: short stacking energy: -184.708 Base-Backbone interact. energy: 6.269 local terms energy: -222.542538 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -652.040911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.040911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.977317 (E_RNA) where: Base-Base interactions energy: -452.614 where: short stacking energy: -190.072 Base-Backbone interact. energy: -3.053 local terms energy: -199.309915 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -55.184 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -645.114811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.114811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.418099 (E_RNA) where: Base-Base interactions energy: -470.119 where: short stacking energy: -182.810 Base-Backbone interact. energy: 2.219 local terms energy: -179.518570 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -590.168836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.168836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326302 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -177.484 Base-Backbone interact. energy: -1.032 local terms energy: -176.223946 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -562.184246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.184246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789132 (E_RNA) where: Base-Base interactions energy: -364.673 where: short stacking energy: -146.336 Base-Backbone interact. energy: 0.656 local terms energy: -200.771496 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -565.377402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.377402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.132058 (E_RNA) where: Base-Base interactions energy: -386.713 where: short stacking energy: -147.366 Base-Backbone interact. energy: 1.420 local terms energy: -183.838412 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -530.706720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.706720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.764380 (E_RNA) where: Base-Base interactions energy: -364.690 where: short stacking energy: -141.126 Base-Backbone interact. energy: -0.348 local terms energy: -167.726371 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -757.957122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.957122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.071457 (E_RNA) where: Base-Base interactions energy: -510.315 where: short stacking energy: -212.597 Base-Backbone interact. energy: -0.406 local terms energy: -249.350908 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -748.659604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.659604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.425725 (E_RNA) where: Base-Base interactions energy: -525.652 where: short stacking energy: -209.685 Base-Backbone interact. energy: -1.712 local terms energy: -224.061384 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -720.369754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.369754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.947121 (E_RNA) where: Base-Base interactions energy: -485.185 where: short stacking energy: -219.749 Base-Backbone interact. energy: -0.809 local terms energy: -235.952825 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -62.714 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -673.985389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.985389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.470335 (E_RNA) where: Base-Base interactions energy: -454.311 where: short stacking energy: -192.786 Base-Backbone interact. energy: -0.100 local terms energy: -222.060067 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -650.575054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.575054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.005594 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -183.595 Base-Backbone interact. energy: -0.611 local terms energy: -215.164874 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 3.431 (S_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: 245 Temperature: 1.150000 Total energy: -594.023520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845840 (E_RNA) where: Base-Base interactions energy: -406.032 where: short stacking energy: -179.455 Base-Backbone interact. energy: 0.072 local terms energy: -189.886446 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -596.194943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.194943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.929378 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -163.574 Base-Backbone interact. energy: 5.901 local terms energy: -213.088032 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -562.921366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.921366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.014348 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -150.480 Base-Backbone interact. energy: 0.626 local terms energy: -170.352999 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -554.647651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.647651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.210434 (E_RNA) where: Base-Base interactions energy: -367.861 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.575 local terms energy: -188.774831 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -507.716967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.716967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.453200 (E_RNA) where: Base-Base interactions energy: -334.364 where: short stacking energy: -139.459 Base-Backbone interact. energy: 1.105 local terms energy: -177.194316 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 2.736 (S_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: 246 Temperature: 0.900000 Total energy: -752.845224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.845224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.433143 (E_RNA) where: Base-Base interactions energy: -512.514 where: short stacking energy: -198.207 Base-Backbone interact. energy: -0.649 local terms energy: -242.270125 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -59.183 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -723.034164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.034164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.555696 (E_RNA) where: Base-Base interactions energy: -501.133 where: short stacking energy: -220.536 Base-Backbone interact. energy: -0.725 local terms energy: -223.697400 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -722.825462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.825462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.869644 (E_RNA) where: Base-Base interactions energy: -488.811 where: short stacking energy: -215.692 Base-Backbone interact. energy: -1.611 local terms energy: -233.447368 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -64.952 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -668.985221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.985221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.232412 (E_RNA) where: Base-Base interactions energy: -456.841 where: short stacking energy: -188.323 Base-Backbone interact. energy: -1.250 local terms energy: -213.141297 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -645.347024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.347024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.316665 (E_RNA) where: Base-Base interactions energy: -430.814 where: short stacking energy: -200.025 Base-Backbone interact. energy: -0.675 local terms energy: -215.827669 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -655.015355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.015355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.746184 (E_RNA) where: Base-Base interactions energy: -450.690 where: short stacking energy: -182.244 Base-Backbone interact. energy: 0.778 local terms energy: -206.833962 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -614.252392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.252392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.801961 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -164.591 Base-Backbone interact. energy: 0.972 local terms energy: -195.345930 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -581.661213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.661213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.141831 (E_RNA) where: Base-Base interactions energy: -392.235 where: short stacking energy: -161.873 Base-Backbone interact. energy: 0.292 local terms energy: -192.198719 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -538.983574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.983574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.082728 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -150.551 Base-Backbone interact. energy: -1.186 local terms energy: -159.081414 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -517.698849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.698849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.743378 (E_RNA) where: Base-Base interactions energy: -350.585 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.108 local terms energy: -170.050717 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 3.045 (S_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: 247 Temperature: 0.900000 Total energy: -760.517087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.517087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.347462 (E_RNA) where: Base-Base interactions energy: -518.671 where: short stacking energy: -222.339 Base-Backbone interact. energy: -1.116 local terms energy: -243.559877 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -731.454877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.454877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.053480 (E_RNA) where: Base-Base interactions energy: -494.727 where: short stacking energy: -214.522 Base-Backbone interact. energy: -1.137 local terms energy: -237.189506 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -730.446136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.446136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.929510 (E_RNA) where: Base-Base interactions energy: -504.118 where: short stacking energy: -218.960 Base-Backbone interact. energy: -0.117 local terms energy: -227.693955 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -62.567 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -688.080500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.080500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.450508 (E_RNA) where: Base-Base interactions energy: -467.738 where: short stacking energy: -189.561 Base-Backbone interact. energy: 0.438 local terms energy: -223.150743 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -642.693697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.693697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.883831 (E_RNA) where: Base-Base interactions energy: -434.490 where: short stacking energy: -185.955 Base-Backbone interact. energy: -0.067 local terms energy: -210.326897 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -641.093818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.093818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.670241 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -182.862 Base-Backbone interact. energy: 0.423 local terms energy: -202.795282 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -615.150227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.150227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.449605 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -180.544 Base-Backbone interact. energy: -0.176 local terms energy: -189.590810 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -577.231400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.970050 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -160.967 Base-Backbone interact. energy: 0.958 local terms energy: -183.589670 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -567.976231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.976231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291716 (E_RNA) where: Base-Base interactions energy: -379.860 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.506 local terms energy: -188.925710 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -522.517380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.517380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.923411 (E_RNA) where: Base-Base interactions energy: -368.983 where: short stacking energy: -149.254 Base-Backbone interact. energy: -0.865 local terms energy: -155.075540 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -753.290384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.290384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.588613 (E_RNA) where: Base-Base interactions energy: -515.485 where: short stacking energy: -202.498 Base-Backbone interact. energy: -2.287 local terms energy: -237.817033 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -57.511 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -745.996076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.996076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.554765 (E_RNA) where: Base-Base interactions energy: -501.667 where: short stacking energy: -218.738 Base-Backbone interact. energy: -0.844 local terms energy: -247.043991 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -64.558 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -736.636429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.636429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.120184 (E_RNA) where: Base-Base interactions energy: -500.024 where: short stacking energy: -220.079 Base-Backbone interact. energy: -0.506 local terms energy: -237.590928 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -691.121969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.121969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.346773 (E_RNA) where: Base-Base interactions energy: -459.205 where: short stacking energy: -198.885 Base-Backbone interact. energy: -2.387 local terms energy: -231.754663 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -628.814811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.814811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.998660 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -186.120 Base-Backbone interact. energy: -0.812 local terms energy: -197.673732 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 3.184 (S_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: 248 Temperature: 1.150000 Total energy: -612.199637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.199637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.553437 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -177.454 Base-Backbone interact. energy: 0.924 local terms energy: -208.250946 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -593.101248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.101248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951112 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.060 local terms energy: -181.073610 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -562.295474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.295474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.290344 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.213 local terms energy: -177.804120 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -540.021210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.021210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.414301 (E_RNA) where: Base-Base interactions energy: -365.706 where: short stacking energy: -145.612 Base-Backbone interact. energy: 2.946 local terms energy: -179.654494 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -542.204351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.204351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.557492 (E_RNA) where: Base-Base interactions energy: -367.776 where: short stacking energy: -143.957 Base-Backbone interact. energy: -2.239 local terms energy: -174.542964 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -767.996860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.996860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.399162 (E_RNA) where: Base-Base interactions energy: -511.576 where: short stacking energy: -218.304 Base-Backbone interact. energy: -0.517 local terms energy: -258.306049 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -65.591 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -731.979107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.979107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.854737 (E_RNA) where: Base-Base interactions energy: -496.860 where: short stacking energy: -220.900 Base-Backbone interact. energy: -0.078 local terms energy: -238.916915 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -717.175955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.175955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.888292 (E_RNA) where: Base-Base interactions energy: -488.406 where: short stacking energy: -210.638 Base-Backbone interact. energy: -1.556 local terms energy: -229.926349 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -64.318 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -681.705217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.705217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.996591 (E_RNA) where: Base-Base interactions energy: -457.190 where: short stacking energy: -189.136 Base-Backbone interact. energy: -0.883 local terms energy: -225.923737 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -660.608853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.608853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.303859 (E_RNA) where: Base-Base interactions energy: -455.592 where: short stacking energy: -200.281 Base-Backbone interact. energy: 0.235 local terms energy: -207.946918 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -618.545775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.545775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.874650 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -188.921 Base-Backbone interact. energy: 3.431 local terms energy: -196.658264 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -613.887854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.887854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.027742 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -159.496 Base-Backbone interact. energy: -1.003 local terms energy: -193.091987 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -567.894197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.894197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.028174 (E_RNA) where: Base-Base interactions energy: -374.301 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.604 local terms energy: -195.123005 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -530.304091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.304091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.585304 (E_RNA) where: Base-Base interactions energy: -363.446 where: short stacking energy: -134.395 Base-Backbone interact. energy: -0.826 local terms energy: -167.313469 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -551.871173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.871173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.817341 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -154.261 Base-Backbone interact. energy: -1.007 local terms energy: -177.578901 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -753.710861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.710861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.372481 (E_RNA) where: Base-Base interactions energy: -519.646 where: short stacking energy: -219.698 Base-Backbone interact. energy: 0.278 local terms energy: -237.003814 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -64.684 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -729.245891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.245891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.688355 (E_RNA) where: Base-Base interactions energy: -499.040 where: short stacking energy: -216.935 Base-Backbone interact. energy: -0.625 local terms energy: -232.023276 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -711.380397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.380397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.283851 (E_RNA) where: Base-Base interactions energy: -486.371 where: short stacking energy: -208.274 Base-Backbone interact. energy: -0.367 local terms energy: -226.545631 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -60.213 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -687.903475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.903475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.652088 (E_RNA) where: Base-Base interactions energy: -461.753 where: short stacking energy: -193.861 Base-Backbone interact. energy: -0.081 local terms energy: -227.818219 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 1.749 (S_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: 250 Temperature: 1.100000 Total energy: -645.819866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.819866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.087013 (E_RNA) where: Base-Base interactions energy: -437.098 where: short stacking energy: -194.310 Base-Backbone interact. energy: -1.484 local terms energy: -209.504657 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -602.605009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.605009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.997554 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -166.620 Base-Backbone interact. energy: 1.003 local terms energy: -219.408950 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -612.243500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.243500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.648505 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -174.369 Base-Backbone interact. energy: 1.822 local terms energy: -204.137140 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -562.827975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.827975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.099605 (E_RNA) where: Base-Base interactions energy: -394.804 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.708 local terms energy: -169.587236 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -561.182203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.182203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.077488 (E_RNA) where: Base-Base interactions energy: -389.466 where: short stacking energy: -160.712 Base-Backbone interact. energy: -1.089 local terms energy: -172.522671 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -520.860706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.860706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.527503 (E_RNA) where: Base-Base interactions energy: -353.746 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.119 local terms energy: -168.662253 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -750.891260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.891260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.732653 (E_RNA) where: Base-Base interactions energy: -517.723 where: short stacking energy: -229.217 Base-Backbone interact. energy: -1.093 local terms energy: -234.916685 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -723.234506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.234506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.961963 (E_RNA) where: Base-Base interactions energy: -498.058 where: short stacking energy: -218.532 Base-Backbone interact. energy: 0.078 local terms energy: -227.981933 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -714.579247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.579247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.332234 (E_RNA) where: Base-Base interactions energy: -497.535 where: short stacking energy: -205.393 Base-Backbone interact. energy: -1.984 local terms energy: -216.813278 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -652.447975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.447975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.299041 (E_RNA) where: Base-Base interactions energy: -445.101 where: short stacking energy: -190.743 Base-Backbone interact. energy: 0.046 local terms energy: -209.244381 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -655.978150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.978150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.502098 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -176.142 Base-Backbone interact. energy: -0.549 local terms energy: -223.217441 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -659.129807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.129807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.936449 (E_RNA) where: Base-Base interactions energy: -444.181 where: short stacking energy: -183.032 Base-Backbone interact. energy: -0.902 local terms energy: -215.853198 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -593.148109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.148109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.875288 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -170.924 Base-Backbone interact. energy: 0.314 local terms energy: -184.662469 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -615.101808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.101808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.673949 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -172.966 Base-Backbone interact. energy: 0.078 local terms energy: -186.408355 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -547.509567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.509567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.872123 (E_RNA) where: Base-Base interactions energy: -372.102 where: short stacking energy: -142.856 Base-Backbone interact. energy: 0.132 local terms energy: -177.902144 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -472.965227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.965227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.903367 (E_RNA) where: Base-Base interactions energy: -313.260 where: short stacking energy: -117.777 Base-Backbone interact. energy: 1.089 local terms energy: -165.732620 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -753.038734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.038734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.254647 (E_RNA) where: Base-Base interactions energy: -517.455 where: short stacking energy: -217.569 Base-Backbone interact. energy: -0.561 local terms energy: -237.239337 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -738.412683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.412683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.385366 (E_RNA) where: Base-Base interactions energy: -497.223 where: short stacking energy: -216.425 Base-Backbone interact. energy: -0.991 local terms energy: -242.170993 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -697.400713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.400713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.153331 (E_RNA) where: Base-Base interactions energy: -476.627 where: short stacking energy: -196.897 Base-Backbone interact. energy: -1.746 local terms energy: -222.780412 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -678.765223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.765223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.424294 (E_RNA) where: Base-Base interactions energy: -467.820 where: short stacking energy: -188.521 Base-Backbone interact. energy: -0.231 local terms energy: -213.373905 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -654.246410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.246410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.832471 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -173.929 Base-Backbone interact. energy: 1.239 local terms energy: -217.217922 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -621.018086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.018086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.041724 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -176.044 Base-Backbone interact. energy: 0.058 local terms energy: -193.978908 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -632.544196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.544196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.517979 (E_RNA) where: Base-Base interactions energy: -447.313 where: short stacking energy: -177.311 Base-Backbone interact. energy: 5.980 local terms energy: -193.184404 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -564.202656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.202656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053335 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.239 local terms energy: -175.198392 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -539.516406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.516406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.668916 (E_RNA) where: Base-Base interactions energy: -373.596 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.721 local terms energy: -168.352137 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 3.153 (S_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: 252 Temperature: 1.350000 Total energy: -511.212466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.212466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.596583 (E_RNA) where: Base-Base interactions energy: -354.278 where: short stacking energy: -145.340 Base-Backbone interact. energy: 0.720 local terms energy: -161.039456 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -746.823449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.823449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.937319 (E_RNA) where: Base-Base interactions energy: -494.796 where: short stacking energy: -220.320 Base-Backbone interact. energy: 0.597 local terms energy: -254.738267 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -68.225 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -739.916329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.916329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.878462 (E_RNA) where: Base-Base interactions energy: -498.971 where: short stacking energy: -220.048 Base-Backbone interact. energy: -0.774 local terms energy: -242.134066 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -698.911870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.911870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.298507 (E_RNA) where: Base-Base interactions energy: -488.332 where: short stacking energy: -197.546 Base-Backbone interact. energy: 0.704 local terms energy: -213.671289 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 2.387 (S_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: 253 Temperature: 1.050000 Total energy: -662.659873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.659873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.050460 (E_RNA) where: Base-Base interactions energy: -442.331 where: short stacking energy: -185.545 Base-Backbone interact. energy: -1.587 local terms energy: -221.132042 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -58.965 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -671.036643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.036643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.666359 (E_RNA) where: Base-Base interactions energy: -455.203 where: short stacking energy: -183.448 Base-Backbone interact. energy: -2.000 local terms energy: -216.462995 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -630.313079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.313079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.435933 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -190.459 Base-Backbone interact. energy: 0.258 local terms energy: -194.686983 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 2.123 (S_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: 253 Temperature: 1.200000 Total energy: -604.862476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.862476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.040185 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.039 local terms energy: -191.574482 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -571.975932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.975932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.041334 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -166.111 Base-Backbone interact. energy: 2.549 local terms energy: -177.047563 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -523.321419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.321419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.899728 (E_RNA) where: Base-Base interactions energy: -362.244 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.238 local terms energy: -164.417806 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -509.257973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.257973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.654244 (E_RNA) where: Base-Base interactions energy: -350.192 where: short stacking energy: -139.566 Base-Backbone interact. energy: -0.764 local terms energy: -161.697558 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -758.957650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.957650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.787867 (E_RNA) where: Base-Base interactions energy: -525.016 where: short stacking energy: -210.917 Base-Backbone interact. energy: -1.006 local terms energy: -235.766529 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -62.370 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -724.414455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.414455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.781702 (E_RNA) where: Base-Base interactions energy: -488.842 where: short stacking energy: -212.470 Base-Backbone interact. energy: -0.924 local terms energy: -236.015384 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -703.605161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.605161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.709288 (E_RNA) where: Base-Base interactions energy: -495.215 where: short stacking energy: -198.919 Base-Backbone interact. energy: -1.027 local terms energy: -209.468068 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -660.249209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.249209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.749072 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -197.981 Base-Backbone interact. energy: -0.047 local terms energy: -221.489636 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -59.677 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -675.449564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.449564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.320077 (E_RNA) where: Base-Base interactions energy: -461.048 where: short stacking energy: -187.646 Base-Backbone interact. energy: -0.355 local terms energy: -215.916940 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -643.417892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.417892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.484705 (E_RNA) where: Base-Base interactions energy: -432.548 where: short stacking energy: -177.870 Base-Backbone interact. energy: 0.418 local terms energy: -213.354730 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -604.888772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.888772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.575149 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -172.827 Base-Backbone interact. energy: 0.222 local terms energy: -211.148719 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -562.206413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.206413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.565884 (E_RNA) where: Base-Base interactions energy: -377.720 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.364 local terms energy: -185.481450 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -525.270394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.270394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.477073 (E_RNA) where: Base-Base interactions energy: -350.360 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.140 local terms energy: -176.976568 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -520.966994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.966994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.531079 (E_RNA) where: Base-Base interactions energy: -346.996 where: short stacking energy: -132.432 Base-Backbone interact. energy: -0.380 local terms energy: -177.154935 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -748.807573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.807573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.525137 (E_RNA) where: Base-Base interactions energy: -515.598 where: short stacking energy: -209.870 Base-Backbone interact. energy: -0.863 local terms energy: -234.064157 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -729.985121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.985121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.984511 (E_RNA) where: Base-Base interactions energy: -489.217 where: short stacking energy: -207.497 Base-Backbone interact. energy: -0.577 local terms energy: -242.190434 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -55.312 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -708.502187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.570143 (E_RNA) where: Base-Base interactions energy: -480.479 where: short stacking energy: -208.979 Base-Backbone interact. energy: -0.614 local terms energy: -229.477236 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -64.661 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -697.906215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.906215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.249443 (E_RNA) where: Base-Base interactions energy: -472.589 where: short stacking energy: -212.064 Base-Backbone interact. energy: -0.026 local terms energy: -227.634656 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -651.945485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.945485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.004284 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -186.067 Base-Backbone interact. energy: -0.994 local terms energy: -213.322707 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -625.107941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.107941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.409778 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -177.418 Base-Backbone interact. energy: -0.387 local terms energy: -197.949004 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -610.855863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.855863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.677617 (E_RNA) where: Base-Base interactions energy: -405.798 where: short stacking energy: -168.752 Base-Backbone interact. energy: -1.438 local terms energy: -205.440957 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -581.618696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.618696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.132250 (E_RNA) where: Base-Base interactions energy: -383.793 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.783 local terms energy: -198.556671 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -551.914278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.914278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140474 (E_RNA) where: Base-Base interactions energy: -379.151 where: short stacking energy: -148.052 Base-Backbone interact. energy: -0.707 local terms energy: -175.282841 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -503.662454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.662454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.519796 (E_RNA) where: Base-Base interactions energy: -327.593 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.836 local terms energy: -179.091125 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -743.867720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.867720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.570888 (E_RNA) where: Base-Base interactions energy: -507.145 where: short stacking energy: -210.493 Base-Backbone interact. energy: 0.818 local terms energy: -239.244610 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -55.349 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -738.764684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.764684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.096295 (E_RNA) where: Base-Base interactions energy: -516.909 where: short stacking energy: -210.805 Base-Backbone interact. energy: 4.611 local terms energy: -228.798544 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -732.163954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.163954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.173320 (E_RNA) where: Base-Base interactions energy: -494.370 where: short stacking energy: -212.507 Base-Backbone interact. energy: -1.043 local terms energy: -238.760029 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -686.797561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.797561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.508510 (E_RNA) where: Base-Base interactions energy: -468.777 where: short stacking energy: -217.973 Base-Backbone interact. energy: 0.413 local terms energy: -220.144567 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -66.762 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -662.118653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.118653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.929782 (E_RNA) where: Base-Base interactions energy: -445.586 where: short stacking energy: -186.755 Base-Backbone interact. energy: -0.505 local terms energy: -218.838345 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -639.700573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.700573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.096684 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -178.455 Base-Backbone interact. energy: -1.081 local terms energy: -211.740625 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -58.181 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -603.169871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.169871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.396325 (E_RNA) where: Base-Base interactions energy: -411.287 where: short stacking energy: -163.338 Base-Backbone interact. energy: 2.270 local terms energy: -197.379000 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -596.598260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.598260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843396 (E_RNA) where: Base-Base interactions energy: -394.364 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.521 local terms energy: -203.958280 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -544.484208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.484208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816637 (E_RNA) where: Base-Base interactions energy: -357.280 where: short stacking energy: -157.039 Base-Backbone interact. energy: -1.016 local terms energy: -190.520613 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -527.410440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.410440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.815761 (E_RNA) where: Base-Base interactions energy: -367.227 where: short stacking energy: -134.854 Base-Backbone interact. energy: -1.047 local terms energy: -161.542580 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -747.124063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.124063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.840908 (E_RNA) where: Base-Base interactions energy: -511.032 where: short stacking energy: -201.075 Base-Backbone interact. energy: -1.034 local terms energy: -236.775136 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -742.723945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.723945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.836410 (E_RNA) where: Base-Base interactions energy: -505.328 where: short stacking energy: -224.343 Base-Backbone interact. energy: 0.858 local terms energy: -240.366451 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -63.514 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -712.847069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.847069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.050714 (E_RNA) where: Base-Base interactions energy: -507.745 where: short stacking energy: -211.089 Base-Backbone interact. energy: -0.569 local terms energy: -206.736565 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -689.977197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.977197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.310614 (E_RNA) where: Base-Base interactions energy: -478.772 where: short stacking energy: -192.344 Base-Backbone interact. energy: -0.108 local terms energy: -214.430915 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -643.939185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.939185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.794159 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -185.154 Base-Backbone interact. energy: 5.285 local terms energy: -208.713586 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -628.680369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.680369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.447139 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.065 local terms energy: -210.226988 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -617.677906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.677906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.177540 (E_RNA) where: Base-Base interactions energy: -409.477 where: short stacking energy: -163.667 Base-Backbone interact. energy: 0.546 local terms energy: -210.247353 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -553.155735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.155735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.185752 (E_RNA) where: Base-Base interactions energy: -370.987 where: short stacking energy: -148.588 Base-Backbone interact. energy: -0.689 local terms energy: -183.509927 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -557.512792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.512792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353469 (E_RNA) where: Base-Base interactions energy: -370.462 where: short stacking energy: -162.267 Base-Backbone interact. energy: -1.059 local terms energy: -188.832910 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -518.744696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.744696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.021939 (E_RNA) where: Base-Base interactions energy: -356.514 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.240 local terms energy: -164.267472 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -750.928668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.928668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.236110 (E_RNA) where: Base-Base interactions energy: -514.669 where: short stacking energy: -220.941 Base-Backbone interact. energy: -0.990 local terms energy: -237.577175 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -695.476335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.476335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.330681 (E_RNA) where: Base-Base interactions energy: -459.893 where: short stacking energy: -187.783 Base-Backbone interact. energy: 1.516 local terms energy: -238.953480 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -708.035150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.035150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.911775 (E_RNA) where: Base-Base interactions energy: -472.668 where: short stacking energy: -201.669 Base-Backbone interact. energy: -1.297 local terms energy: -236.947251 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -59.735 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -688.337716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.337716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.134980 (E_RNA) where: Base-Base interactions energy: -478.406 where: short stacking energy: -211.441 Base-Backbone interact. energy: 4.992 local terms energy: -217.720928 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -651.043159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.043159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.194834 (E_RNA) where: Base-Base interactions energy: -460.552 where: short stacking energy: -187.257 Base-Backbone interact. energy: -0.241 local terms energy: -193.402687 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 3.152 (S_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: 258 Temperature: 1.150000 Total energy: -617.257160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.257160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.988952 (E_RNA) where: Base-Base interactions energy: -411.599 where: short stacking energy: -171.006 Base-Backbone interact. energy: -1.118 local terms energy: -208.272781 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -618.633811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.633811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.903132 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -166.818 Base-Backbone interact. energy: 1.086 local terms energy: -191.567703 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -558.730398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140527 (E_RNA) where: Base-Base interactions energy: -385.754 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.680 local terms energy: -176.707410 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -525.062398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.062398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.385431 (E_RNA) where: Base-Base interactions energy: -352.683 where: short stacking energy: -157.324 Base-Backbone interact. energy: -1.412 local terms energy: -174.290925 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -518.446445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.446445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.284383 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.362 local terms energy: -169.199438 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -753.816869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.816869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.330956 (E_RNA) where: Base-Base interactions energy: -523.113 where: short stacking energy: -217.325 Base-Backbone interact. energy: -1.774 local terms energy: -230.444748 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -732.064766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.064766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.351484 (E_RNA) where: Base-Base interactions energy: -491.529 where: short stacking energy: -212.955 Base-Backbone interact. energy: -0.396 local terms energy: -242.426537 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -697.630846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.630846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.083464 (E_RNA) where: Base-Base interactions energy: -474.206 where: short stacking energy: -212.232 Base-Backbone interact. energy: -0.535 local terms energy: -224.342759 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -693.670036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.670036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.002499 (E_RNA) where: Base-Base interactions energy: -479.483 where: short stacking energy: -200.651 Base-Backbone interact. energy: 0.148 local terms energy: -216.668035 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -647.912581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.912581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.522816 (E_RNA) where: Base-Base interactions energy: -460.659 where: short stacking energy: -189.734 Base-Backbone interact. energy: 3.963 local terms energy: -193.826624 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -613.339773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.339773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.635629 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -171.982 Base-Backbone interact. energy: -3.874 local terms energy: -192.168909 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -613.731714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.731714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.590029 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -177.516 Base-Backbone interact. energy: 0.136 local terms energy: -201.024552 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -576.138864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.138864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.470782 (E_RNA) where: Base-Base interactions energy: -388.637 where: short stacking energy: -163.982 Base-Backbone interact. energy: -1.643 local terms energy: -188.191302 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -510.706895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.706895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.830730 (E_RNA) where: Base-Base interactions energy: -344.390 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.132 local terms energy: -169.308107 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -523.145578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.145578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348453 (E_RNA) where: Base-Base interactions energy: -365.714 where: short stacking energy: -157.521 Base-Backbone interact. energy: 0.039 local terms energy: -161.673370 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -764.098177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.098177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.264576 (E_RNA) where: Base-Base interactions energy: -519.179 where: short stacking energy: -214.144 Base-Backbone interact. energy: -1.330 local terms energy: -245.755791 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -66.445 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -733.551408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.551408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.830494 (E_RNA) where: Base-Base interactions energy: -491.360 where: short stacking energy: -199.776 Base-Backbone interact. energy: -1.540 local terms energy: -243.931064 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -707.751714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.751714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.543338 (E_RNA) where: Base-Base interactions energy: -478.110 where: short stacking energy: -208.105 Base-Backbone interact. energy: -0.939 local terms energy: -231.493975 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -669.338299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.338299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.824499 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -188.566 Base-Backbone interact. energy: -1.820 local terms energy: -231.335238 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -638.302984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.302984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.460244 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -175.765 Base-Backbone interact. energy: 5.079 local terms energy: -206.902047 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -641.300680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.300680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.130774 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -181.869 Base-Backbone interact. energy: -1.382 local terms energy: -218.706705 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -599.457247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.457247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.345120 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -161.327 Base-Backbone interact. energy: 0.177 local terms energy: -193.178667 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -550.585170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.585170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.905159 (E_RNA) where: Base-Base interactions energy: -354.216 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.590 local terms energy: -198.098451 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -514.358272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.358272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.515884 (E_RNA) where: Base-Base interactions energy: -353.942 where: short stacking energy: -144.028 Base-Backbone interact. energy: 0.789 local terms energy: -163.362697 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -517.805054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.805054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.144448 (E_RNA) where: Base-Base interactions energy: -348.176 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.202 local terms energy: -171.766862 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -759.421321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.421321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.195286 (E_RNA) where: Base-Base interactions energy: -510.003 where: short stacking energy: -230.198 Base-Backbone interact. energy: -0.844 local terms energy: -250.348193 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -71.782 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -750.717988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.717988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.324595 (E_RNA) where: Base-Base interactions energy: -521.490 where: short stacking energy: -228.078 Base-Backbone interact. energy: -0.822 local terms energy: -233.012506 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -60.083 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -728.676396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.676396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.634558 (E_RNA) where: Base-Base interactions energy: -490.809 where: short stacking energy: -205.316 Base-Backbone interact. energy: 0.013 local terms energy: -240.838666 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -57.540 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -676.304786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.304786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.870235 (E_RNA) where: Base-Base interactions energy: -447.304 where: short stacking energy: -197.835 Base-Backbone interact. energy: -0.450 local terms energy: -230.116460 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -634.838783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.838783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.245865 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -175.012 Base-Backbone interact. energy: -1.766 local terms energy: -203.291198 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -668.853899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.853899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.633920 (E_RNA) where: Base-Base interactions energy: -446.802 where: short stacking energy: -191.650 Base-Backbone interact. energy: -0.701 local terms energy: -224.130520 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -598.918668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.918668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.221843 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.816 local terms energy: -198.486648 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -551.281453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.281453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.356297 (E_RNA) where: Base-Base interactions energy: -384.882 where: short stacking energy: -155.490 Base-Backbone interact. energy: -1.948 local terms energy: -167.526308 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -530.488990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.488990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.173470 (E_RNA) where: Base-Base interactions energy: -355.079 where: short stacking energy: -156.897 Base-Backbone interact. energy: -1.554 local terms energy: -175.540883 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -502.968157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.968157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.218031 (E_RNA) where: Base-Base interactions energy: -338.148 where: short stacking energy: -136.356 Base-Backbone interact. energy: 0.144 local terms energy: -167.213666 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -733.151175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.151175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.793682 (E_RNA) where: Base-Base interactions energy: -493.704 where: short stacking energy: -219.591 Base-Backbone interact. energy: 0.311 local terms energy: -241.401477 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -744.132819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.132819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.370617 (E_RNA) where: Base-Base interactions energy: -498.219 where: short stacking energy: -225.470 Base-Backbone interact. energy: -0.927 local terms energy: -249.225368 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -66.439 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. 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: -716.499553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.499553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.179655 (E_RNA) where: Base-Base interactions energy: -489.507 where: short stacking energy: -189.279 Base-Backbone interact. energy: 0.205 local terms energy: -230.876939 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -698.125511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.125511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.765808 (E_RNA) where: Base-Base interactions energy: -459.761 where: short stacking energy: -197.981 Base-Backbone interact. energy: -1.319 local terms energy: -239.685215 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -660.624940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.624940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.311595 (E_RNA) where: Base-Base interactions energy: -451.477 where: short stacking energy: -185.266 Base-Backbone interact. energy: 3.780 local terms energy: -214.614127 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -641.277782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.277782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.991348 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -184.744 Base-Backbone interact. energy: -0.034 local terms energy: -204.769073 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -55.891 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -585.959648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707587 (E_RNA) where: Base-Base interactions energy: -404.191 where: short stacking energy: -180.962 Base-Backbone interact. energy: -0.709 local terms energy: -184.807363 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -589.479721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.479721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446717 (E_RNA) where: Base-Base interactions energy: -386.585 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.320 local terms energy: -205.541948 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -528.316340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.316340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.122989 (E_RNA) where: Base-Base interactions energy: -354.351 where: short stacking energy: -141.504 Base-Backbone interact. energy: 0.338 local terms energy: -177.109152 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -525.678465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.678465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.298966 (E_RNA) where: Base-Base interactions energy: -357.426 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.540 local terms energy: -169.333083 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -765.059974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.059974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.687770 (E_RNA) where: Base-Base interactions energy: -524.359 where: short stacking energy: -221.867 Base-Backbone interact. energy: 3.212 local terms energy: -246.541159 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -736.736779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.736779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.646985 (E_RNA) where: Base-Base interactions energy: -500.948 where: short stacking energy: -207.453 Base-Backbone interact. energy: 0.648 local terms energy: -240.347229 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -713.113015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.113015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.685017 (E_RNA) where: Base-Base interactions energy: -490.242 where: short stacking energy: -206.627 Base-Backbone interact. energy: -0.544 local terms energy: -224.898821 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -56.280 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -680.822446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.822446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.441497 (E_RNA) where: Base-Base interactions energy: -467.431 where: short stacking energy: -196.451 Base-Backbone interact. energy: 0.759 local terms energy: -216.769368 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -670.816136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.816136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.100974 (E_RNA) where: Base-Base interactions energy: -464.993 where: short stacking energy: -187.653 Base-Backbone interact. energy: -0.740 local terms energy: -207.367795 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 2.285 (S_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: 263 Temperature: 1.150000 Total energy: -604.384058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.384058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.720345 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -161.899 Base-Backbone interact. energy: 0.652 local terms energy: -212.031931 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -597.770824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.770824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.444649 (E_RNA) where: Base-Base interactions energy: -407.568 where: short stacking energy: -183.245 Base-Backbone interact. energy: 4.563 local terms energy: -196.439902 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -557.837964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.837964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.170172 (E_RNA) where: Base-Base interactions energy: -368.511 where: short stacking energy: -164.898 Base-Backbone interact. energy: 6.963 local terms energy: -198.621827 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -552.148000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.148000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.967787 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.220 local terms energy: -155.337729 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -520.702628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.702628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.739892 (E_RNA) where: Base-Base interactions energy: -359.524 where: short stacking energy: -143.467 Base-Backbone interact. energy: -1.973 local terms energy: -162.243113 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -757.385880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.385880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.589156 (E_RNA) where: Base-Base interactions energy: -520.572 where: short stacking energy: -207.212 Base-Backbone interact. energy: 3.022 local terms energy: -243.039171 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -61.100 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -716.224544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.224544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.097763 (E_RNA) where: Base-Base interactions energy: -484.313 where: short stacking energy: -194.497 Base-Backbone interact. energy: 2.503 local terms energy: -236.287932 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -56.780 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -708.822735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.822735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.883364 (E_RNA) where: Base-Base interactions energy: -479.037 where: short stacking energy: -209.433 Base-Backbone interact. energy: -0.517 local terms energy: -232.329240 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -53.849 Dist. restrs. and SS energy: 3.061 (S_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: 264 Temperature: 1.050000 Total energy: -680.498811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.498811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.613067 (E_RNA) where: Base-Base interactions energy: -456.768 where: short stacking energy: -195.867 Base-Backbone interact. energy: -1.162 local terms energy: -224.682956 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -655.200384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.200384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.975075 (E_RNA) where: Base-Base interactions energy: -443.487 where: short stacking energy: -177.129 Base-Backbone interact. energy: -0.501 local terms energy: -213.987021 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: 2.775 (S_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: 264 Temperature: 1.150000 Total energy: -611.651294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.651294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.037118 (E_RNA) where: Base-Base interactions energy: -397.874 where: short stacking energy: -173.782 Base-Backbone interact. energy: -0.632 local terms energy: -218.531303 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: 5.386 (S_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: 264 Temperature: 1.200000 Total energy: -589.459047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.151206 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -169.153 Base-Backbone interact. energy: -1.128 local terms energy: -193.843312 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -569.771314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.771314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.721186 (E_RNA) where: Base-Base interactions energy: -380.341 where: short stacking energy: -154.559 Base-Backbone interact. energy: 0.196 local terms energy: -191.575466 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -555.437462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.437462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.623096 (E_RNA) where: Base-Base interactions energy: -384.283 where: short stacking energy: -159.340 Base-Backbone interact. energy: 0.786 local terms energy: -175.126693 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -515.872496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.872496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.051777 (E_RNA) where: Base-Base interactions energy: -366.061 where: short stacking energy: -160.644 Base-Backbone interact. energy: 1.585 local terms energy: -153.575904 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -762.447018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.447018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.930031 (E_RNA) where: Base-Base interactions energy: -511.479 where: short stacking energy: -213.256 Base-Backbone interact. energy: 0.132 local terms energy: -253.583080 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -67.487 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -726.090082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.090082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.566924 (E_RNA) where: Base-Base interactions energy: -489.012 where: short stacking energy: -192.956 Base-Backbone interact. energy: -0.478 local terms energy: -240.076593 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -679.742097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.742097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.981977 (E_RNA) where: Base-Base interactions energy: -471.069 where: short stacking energy: -202.843 Base-Backbone interact. energy: -0.625 local terms energy: -211.287985 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -55.031 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -678.918628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.918628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.854324 (E_RNA) where: Base-Base interactions energy: -478.450 where: short stacking energy: -206.929 Base-Backbone interact. energy: -1.253 local terms energy: -201.151683 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -68.665 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -675.590109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.590109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.498735 (E_RNA) where: Base-Base interactions energy: -455.176 where: short stacking energy: -198.939 Base-Backbone interact. energy: 0.499 local terms energy: -223.821101 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -57.667 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -620.691066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.691066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.007812 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -183.312 Base-Backbone interact. energy: -1.585 local terms energy: -197.778232 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -587.511795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.511795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851761 (E_RNA) where: Base-Base interactions energy: -391.086 where: short stacking energy: -168.496 Base-Backbone interact. energy: -1.594 local terms energy: -197.171942 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -603.362353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.362353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359531 (E_RNA) where: Base-Base interactions energy: -417.867 where: short stacking energy: -174.426 Base-Backbone interact. energy: -0.666 local terms energy: -187.827296 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -569.757901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.757901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159225 (E_RNA) where: Base-Base interactions energy: -395.017 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.889 local terms energy: -177.253823 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -488.643778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.643778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.396644 (E_RNA) where: Base-Base interactions energy: -328.296 where: short stacking energy: -128.817 Base-Backbone interact. energy: 0.539 local terms energy: -164.639541 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 3.753 (S_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: 266 Temperature: 0.900000 Total energy: -751.186581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.186581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.543249 (E_RNA) where: Base-Base interactions energy: -530.555 where: short stacking energy: -205.902 Base-Backbone interact. energy: -0.424 local terms energy: -222.563696 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -759.748386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.748386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.015057 (E_RNA) where: Base-Base interactions energy: -518.139 where: short stacking energy: -222.037 Base-Backbone interact. energy: -0.869 local terms energy: -243.007213 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -706.450401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.450401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.679007 (E_RNA) where: Base-Base interactions energy: -481.787 where: short stacking energy: -195.548 Base-Backbone interact. energy: -1.409 local terms energy: -225.483158 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -663.463707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.463707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.243024 (E_RNA) where: Base-Base interactions energy: -440.080 where: short stacking energy: -179.724 Base-Backbone interact. energy: -2.307 local terms energy: -222.855821 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -57.076 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -667.732219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.732219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.914359 (E_RNA) where: Base-Base interactions energy: -460.420 where: short stacking energy: -196.787 Base-Backbone interact. energy: -0.381 local terms energy: -209.112731 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -633.651499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.651499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.912416 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -176.731 Base-Backbone interact. energy: -1.933 local terms energy: -207.786042 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 3.261 (S_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: 266 Temperature: 1.200000 Total energy: -563.026564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271676 (E_RNA) where: Base-Base interactions energy: -364.284 where: short stacking energy: -165.645 Base-Backbone interact. energy: -1.730 local terms energy: -200.257687 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -561.006152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.006152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590466 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -153.021 Base-Backbone interact. energy: 0.048 local terms energy: -176.297452 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -583.244876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.244876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.913851 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -183.038 Base-Backbone interact. energy: -0.916 local terms energy: -177.559642 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -478.275218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.275218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.915787 (E_RNA) where: Base-Base interactions energy: -325.550 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.775 local terms energy: -154.591400 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -762.739428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.739428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.237090 (E_RNA) where: Base-Base interactions energy: -525.734 where: short stacking energy: -223.223 Base-Backbone interact. energy: -0.608 local terms energy: -238.894345 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -749.550977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.550977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.240362 (E_RNA) where: Base-Base interactions energy: -518.298 where: short stacking energy: -215.965 Base-Backbone interact. energy: -0.962 local terms energy: -233.979981 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -714.229608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.229608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.724662 (E_RNA) where: Base-Base interactions energy: -488.084 where: short stacking energy: -197.351 Base-Backbone interact. energy: -2.381 local terms energy: -225.259290 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -63.977 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -691.859847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.859847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.275346 (E_RNA) where: Base-Base interactions energy: -474.861 where: short stacking energy: -199.931 Base-Backbone interact. energy: -1.506 local terms energy: -216.908741 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -55.888 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -650.205540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.205540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.957561 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -182.017 Base-Backbone interact. energy: -0.227 local terms energy: -217.580678 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -650.064460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.064460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.169531 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -192.286 Base-Backbone interact. energy: 0.231 local terms energy: -212.135458 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -54.743 Dist. restrs. and SS energy: 2.105 (S_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: 267 Temperature: 1.200000 Total energy: -578.855416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.855416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.964025 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -151.929 Base-Backbone interact. energy: -1.643 local terms energy: -194.898818 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -566.114904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.114904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608958 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.259 local terms energy: -189.954527 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -529.242934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.242934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.721813 (E_RNA) where: Base-Base interactions energy: -355.639 where: short stacking energy: -150.917 Base-Backbone interact. energy: 0.553 local terms energy: -176.635475 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -501.435415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.435415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.378328 (E_RNA) where: Base-Base interactions energy: -314.735 where: short stacking energy: -130.407 Base-Backbone interact. energy: -2.556 local terms energy: -189.087750 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -778.277748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.277748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.722105 (E_RNA) where: Base-Base interactions energy: -533.139 where: short stacking energy: -222.518 Base-Backbone interact. energy: -1.405 local terms energy: -246.178329 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -761.887558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.887558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.236592 (E_RNA) where: Base-Base interactions energy: -524.289 where: short stacking energy: -216.894 Base-Backbone interact. energy: -2.380 local terms energy: -238.567908 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -63.662 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -703.712555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.712555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.711291 (E_RNA) where: Base-Base interactions energy: -490.127 where: short stacking energy: -210.983 Base-Backbone interact. energy: -0.732 local terms energy: -214.851805 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -68.181 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -688.732706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.732706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.993601 (E_RNA) where: Base-Base interactions energy: -457.111 where: short stacking energy: -189.724 Base-Backbone interact. energy: -1.603 local terms energy: -233.279273 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: 3.261 (S_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: 268 Temperature: 1.100000 Total energy: -688.422741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.422741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.495292 (E_RNA) where: Base-Base interactions energy: -479.721 where: short stacking energy: -192.942 Base-Backbone interact. energy: -0.315 local terms energy: -210.459953 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -619.958962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.958962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.747128 (E_RNA) where: Base-Base interactions energy: -415.487 where: short stacking energy: -179.084 Base-Backbone interact. energy: -1.989 local terms energy: -205.271856 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -586.629108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.442107 (E_RNA) where: Base-Base interactions energy: -391.026 where: short stacking energy: -161.712 Base-Backbone interact. energy: 0.323 local terms energy: -197.739649 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -525.652355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.652355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.197574 (E_RNA) where: Base-Base interactions energy: -357.177 where: short stacking energy: -135.846 Base-Backbone interact. energy: 0.782 local terms energy: -172.802922 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -494.316565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.316565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.957342 (E_RNA) where: Base-Base interactions energy: -325.639 where: short stacking energy: -116.424 Base-Backbone interact. energy: -1.245 local terms energy: -171.072977 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -525.597130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.597130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.118279 (E_RNA) where: Base-Base interactions energy: -359.899 where: short stacking energy: -140.997 Base-Backbone interact. energy: -0.048 local terms energy: -170.170843 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -774.042465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.042465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.317692 (E_RNA) where: Base-Base interactions energy: -530.527 where: short stacking energy: -213.297 Base-Backbone interact. energy: 0.948 local terms energy: -247.738645 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -66.180 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -732.487224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.487224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.712300 (E_RNA) where: Base-Base interactions energy: -497.568 where: short stacking energy: -209.319 Base-Backbone interact. energy: -0.308 local terms energy: -237.835766 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -751.667122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.667122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.299766 (E_RNA) where: Base-Base interactions energy: -509.478 where: short stacking energy: -217.276 Base-Backbone interact. energy: 0.679 local terms energy: -246.500497 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -63.470 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -684.377870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.377870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.715736 (E_RNA) where: Base-Base interactions energy: -459.570 where: short stacking energy: -187.460 Base-Backbone interact. energy: -0.139 local terms energy: -227.007297 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -56.009 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -656.605429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.605429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.265236 (E_RNA) where: Base-Base interactions energy: -453.892 where: short stacking energy: -187.417 Base-Backbone interact. energy: -0.261 local terms energy: -204.111936 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -625.458719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.458719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.757463 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -173.661 Base-Backbone interact. energy: 2.220 local terms energy: -198.704257 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -586.434706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.548834 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -155.351 Base-Backbone interact. energy: 1.693 local terms energy: -183.802007 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -539.304697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.304697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.074362 (E_RNA) where: Base-Base interactions energy: -380.483 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.713 local terms energy: -160.877899 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -505.927347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.927347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.514595 (E_RNA) where: Base-Base interactions energy: -339.592 where: short stacking energy: -136.883 Base-Backbone interact. energy: -0.631 local terms energy: -172.291756 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -456.516420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.516420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.314983 (E_RNA) where: Base-Base interactions energy: -309.500 where: short stacking energy: -124.279 Base-Backbone interact. energy: -0.362 local terms energy: -150.452810 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -770.822952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.822952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.475387 (E_RNA) where: Base-Base interactions energy: -526.037 where: short stacking energy: -217.476 Base-Backbone interact. energy: -1.756 local terms energy: -246.682828 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -65.542 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -729.513934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.513934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.367807 (E_RNA) where: Base-Base interactions energy: -488.340 where: short stacking energy: -203.857 Base-Backbone interact. energy: -1.615 local terms energy: -241.412800 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -737.861304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.861304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.840890 (E_RNA) where: Base-Base interactions energy: -497.171 where: short stacking energy: -204.733 Base-Backbone interact. energy: -0.889 local terms energy: -242.781761 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -62.175 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -678.829320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.829320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.526451 (E_RNA) where: Base-Base interactions energy: -471.717 where: short stacking energy: -192.940 Base-Backbone interact. energy: -0.214 local terms energy: -208.595859 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 1.697 (S_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: 270 Temperature: 1.100000 Total energy: -658.941367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.941367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.392252 (E_RNA) where: Base-Base interactions energy: -442.346 where: short stacking energy: -175.665 Base-Backbone interact. energy: -1.735 local terms energy: -218.311093 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -650.724331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.724331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.484011 (E_RNA) where: Base-Base interactions energy: -443.717 where: short stacking energy: -190.529 Base-Backbone interact. energy: -0.665 local terms energy: -208.102172 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -57.828 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -598.835618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.835618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.091937 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -175.132 Base-Backbone interact. energy: 0.226 local terms energy: -183.930089 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -543.975992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.975992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216637 (E_RNA) where: Base-Base interactions energy: -360.453 where: short stacking energy: -142.859 Base-Backbone interact. energy: 0.236 local terms energy: -186.999613 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -496.145677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.145677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.817865 (E_RNA) where: Base-Base interactions energy: -330.224 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.972 local terms energy: -169.621703 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 4.672 (S_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: 270 Temperature: 1.350000 Total energy: -483.000552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.000552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.775773 (E_RNA) where: Base-Base interactions energy: -323.279 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.800 local terms energy: -162.696211 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -763.412932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.412932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.460828 (E_RNA) where: Base-Base interactions energy: -521.997 where: short stacking energy: -208.902 Base-Backbone interact. energy: -1.249 local terms energy: -243.215543 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. 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: -726.950234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.950234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.967846 (E_RNA) where: Base-Base interactions energy: -485.963 where: short stacking energy: -218.644 Base-Backbone interact. energy: -0.975 local terms energy: -242.030126 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -67.666 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -731.164363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.164363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.541542 (E_RNA) where: Base-Base interactions energy: -503.686 where: short stacking energy: -224.779 Base-Backbone interact. energy: -0.084 local terms energy: -230.771727 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -61.084 Dist. restrs. and SS energy: 3.377 (S_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: 271 Temperature: 1.050000 Total energy: -671.217667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.217667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.585010 (E_RNA) where: Base-Base interactions energy: -456.998 where: short stacking energy: -181.800 Base-Backbone interact. energy: -1.646 local terms energy: -214.941472 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -663.542611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.542611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.950843 (E_RNA) where: Base-Base interactions energy: -454.666 where: short stacking energy: -199.807 Base-Backbone interact. energy: -0.073 local terms energy: -211.211898 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -637.978847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.978847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.101351 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.633 local terms energy: -202.750047 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 2.123 (S_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: 271 Temperature: 1.200000 Total energy: -583.406663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919491 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -178.308 Base-Backbone interact. energy: -0.668 local terms energy: -161.017642 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -549.438228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.438228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.517190 (E_RNA) where: Base-Base interactions energy: -364.714 where: short stacking energy: -153.064 Base-Backbone interact. energy: 0.692 local terms energy: -187.495622 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -448.668718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.668718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.635904 (E_RNA) where: Base-Base interactions energy: -304.490 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.759 local terms energy: -152.386619 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 8.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -523.106797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.106797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.361885 (E_RNA) where: Base-Base interactions energy: -357.476 where: short stacking energy: -146.879 Base-Backbone interact. energy: -1.326 local terms energy: -164.559911 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -739.603225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.603225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.986032 (E_RNA) where: Base-Base interactions energy: -502.652 where: short stacking energy: -205.317 Base-Backbone interact. energy: -0.710 local terms energy: -238.623310 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -727.896480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.896480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.936317 (E_RNA) where: Base-Base interactions energy: -494.852 where: short stacking energy: -201.533 Base-Backbone interact. energy: -0.886 local terms energy: -235.198333 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -67.033 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -731.503449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.503449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.519612 (E_RNA) where: Base-Base interactions energy: -505.783 where: short stacking energy: -208.239 Base-Backbone interact. energy: 3.779 local terms energy: -231.515159 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -694.785003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.785003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.419410 (E_RNA) where: Base-Base interactions energy: -483.600 where: short stacking energy: -189.717 Base-Backbone interact. energy: -0.344 local terms energy: -213.475295 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -662.513438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.513438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.054086 (E_RNA) where: Base-Base interactions energy: -459.793 where: short stacking energy: -179.972 Base-Backbone interact. energy: 3.444 local terms energy: -208.705157 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 2.541 (S_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: 272 Temperature: 1.150000 Total energy: -623.822768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.822768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.478949 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -167.094 Base-Backbone interact. energy: -1.154 local terms energy: -207.316415 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -578.266324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.075086 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -152.780 Base-Backbone interact. energy: -1.030 local terms energy: -179.542873 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -541.166046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.166046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.717482 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -133.169 Base-Backbone interact. energy: -2.446 local terms energy: -182.010275 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -561.860808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.860808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.345366 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -157.611 Base-Backbone interact. energy: -1.035 local terms energy: -174.219402 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -474.035753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.035753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.314613 (E_RNA) where: Base-Base interactions energy: -328.768 where: short stacking energy: -136.938 Base-Backbone interact. energy: 0.984 local terms energy: -153.530893 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -765.373882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.373882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.548712 (E_RNA) where: Base-Base interactions energy: -523.325 where: short stacking energy: -207.850 Base-Backbone interact. energy: -1.458 local terms energy: -242.766048 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -64.065 Dist. restrs. and SS energy: 2.175 (S_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: 273 Temperature: 0.950000 Total energy: -750.448271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.448271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.093104 (E_RNA) where: Base-Base interactions energy: -509.209 where: short stacking energy: -203.461 Base-Backbone interact. energy: -2.351 local terms energy: -241.532735 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -718.631527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.631527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.628489 (E_RNA) where: Base-Base interactions energy: -486.788 where: short stacking energy: -214.065 Base-Backbone interact. energy: -1.419 local terms energy: -233.422251 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -63.587 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -692.189302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.189302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.432400 (E_RNA) where: Base-Base interactions energy: -463.899 where: short stacking energy: -186.600 Base-Backbone interact. energy: 2.973 local terms energy: -234.506507 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -54.924 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -661.901406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.901406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.129091 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -184.268 Base-Backbone interact. energy: -1.544 local terms energy: -224.971680 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -651.473963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.473963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.074451 (E_RNA) where: Base-Base interactions energy: -459.255 where: short stacking energy: -192.000 Base-Backbone interact. energy: 5.415 local terms energy: -199.234728 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -607.025072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.025072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.976264 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -171.381 Base-Backbone interact. energy: 3.209 local terms energy: -187.673024 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -543.304624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.304624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.270070 (E_RNA) where: Base-Base interactions energy: -355.360 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.354 local terms energy: -189.556108 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -547.280782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.280782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.666552 (E_RNA) where: Base-Base interactions energy: -371.820 where: short stacking energy: -155.090 Base-Backbone interact. energy: -1.010 local terms energy: -177.836511 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -480.043938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.043938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.205522 (E_RNA) where: Base-Base interactions energy: -317.804 where: short stacking energy: -124.877 Base-Backbone interact. energy: -0.260 local terms energy: -164.141501 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -768.813975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.813975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.317970 (E_RNA) where: Base-Base interactions energy: -543.706 where: short stacking energy: -205.129 Base-Backbone interact. energy: 0.271 local terms energy: -227.883478 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -748.665841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.665841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.917128 (E_RNA) where: Base-Base interactions energy: -506.425 where: short stacking energy: -214.451 Base-Backbone interact. energy: -0.944 local terms energy: -243.548396 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -701.334312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.334312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.395911 (E_RNA) where: Base-Base interactions energy: -472.637 where: short stacking energy: -202.734 Base-Backbone interact. energy: -1.819 local terms energy: -227.940525 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -664.714339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.714339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.556847 (E_RNA) where: Base-Base interactions energy: -442.189 where: short stacking energy: -175.907 Base-Backbone interact. energy: -2.039 local terms energy: -223.328750 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -649.242276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.242276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.134835 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -190.527 Base-Backbone interact. energy: 0.556 local terms energy: -216.972794 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -657.697220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.697220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.754648 (E_RNA) where: Base-Base interactions energy: -454.865 where: short stacking energy: -188.757 Base-Backbone interact. energy: -1.488 local terms energy: -203.402062 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -609.442363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.442363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.263704 (E_RNA) where: Base-Base interactions energy: -403.553 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.746 local terms energy: -208.965224 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -551.252499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.252499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.303831 (E_RNA) where: Base-Base interactions energy: -371.737 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.248 local terms energy: -181.319175 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -535.535228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.535228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.673738 (E_RNA) where: Base-Base interactions energy: -374.071 where: short stacking energy: -138.905 Base-Backbone interact. energy: -1.086 local terms energy: -163.516897 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -446.276422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.276422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.615347 (E_RNA) where: Base-Base interactions energy: -287.686 where: short stacking energy: -106.364 Base-Backbone interact. energy: -0.564 local terms energy: -162.365178 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -770.331646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.331646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.171098 (E_RNA) where: Base-Base interactions energy: -534.044 where: short stacking energy: -212.246 Base-Backbone interact. energy: 1.096 local terms energy: -239.223394 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -68.177 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -726.614248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.614248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.452808 (E_RNA) where: Base-Base interactions energy: -500.349 where: short stacking energy: -204.261 Base-Backbone interact. energy: -0.204 local terms energy: -227.900360 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -54.229 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -689.849015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.849015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.851212 (E_RNA) where: Base-Base interactions energy: -455.747 where: short stacking energy: -203.233 Base-Backbone interact. energy: -0.137 local terms energy: -235.967402 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -684.483550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.483550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.370020 (E_RNA) where: Base-Base interactions energy: -454.925 where: short stacking energy: -186.856 Base-Backbone interact. energy: -0.956 local terms energy: -230.488828 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -673.095025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.095025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.256175 (E_RNA) where: Base-Base interactions energy: -457.782 where: short stacking energy: -182.690 Base-Backbone interact. energy: -0.995 local terms energy: -218.478958 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -655.714038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.714038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.711522 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -181.094 Base-Backbone interact. energy: 0.238 local terms energy: -218.004423 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -576.882625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583858 (E_RNA) where: Base-Base interactions energy: -392.400 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.611 local terms energy: -185.573326 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -536.992951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.992951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.881875 (E_RNA) where: Base-Base interactions energy: -383.212 where: short stacking energy: -156.456 Base-Backbone interact. energy: 0.916 local terms energy: -156.586250 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -538.780863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.780863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.238965 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.049 local terms energy: -170.864308 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -436.580491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.580491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.590578 (E_RNA) where: Base-Base interactions energy: -270.821 where: short stacking energy: -114.842 Base-Backbone interact. energy: -1.375 local terms energy: -177.394692 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 13.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -731.471249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.471249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.522917 (E_RNA) where: Base-Base interactions energy: -498.175 where: short stacking energy: -199.383 Base-Backbone interact. energy: -1.661 local terms energy: -233.686928 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -760.490320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.490320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.307094 (E_RNA) where: Base-Base interactions energy: -528.648 where: short stacking energy: -223.164 Base-Backbone interact. energy: 2.192 local terms energy: -235.850796 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -60.718 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -710.491629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.491629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.516578 (E_RNA) where: Base-Base interactions energy: -486.941 where: short stacking energy: -199.692 Base-Backbone interact. energy: -0.105 local terms energy: -225.470382 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -650.183059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.183059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.311045 (E_RNA) where: Base-Base interactions energy: -435.070 where: short stacking energy: -194.801 Base-Backbone interact. energy: -0.328 local terms energy: -216.912394 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -646.849419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.849419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.022760 (E_RNA) where: Base-Base interactions energy: -441.500 where: short stacking energy: -194.463 Base-Backbone interact. energy: 0.587 local terms energy: -210.109257 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -54.065 Dist. restrs. and SS energy: 4.173 (S_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: 276 Temperature: 1.150000 Total energy: -610.126598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.126598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.376052 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.362 local terms energy: -195.028310 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -596.411755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.545042 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.700 local terms energy: -186.935189 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -554.005687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906006 (E_RNA) where: Base-Base interactions energy: -384.109 where: short stacking energy: -158.463 Base-Backbone interact. energy: 0.405 local terms energy: -175.202523 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -534.024366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.024366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.704479 (E_RNA) where: Base-Base interactions energy: -372.679 where: short stacking energy: -158.031 Base-Backbone interact. energy: -1.917 local terms energy: -162.108067 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -537.703768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.703768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.006812 (E_RNA) where: Base-Base interactions energy: -356.547 where: short stacking energy: -137.700 Base-Backbone interact. energy: -0.703 local terms energy: -182.756946 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -751.288839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.288839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.046750 (E_RNA) where: Base-Base interactions energy: -517.162 where: short stacking energy: -225.042 Base-Backbone interact. energy: -0.127 local terms energy: -235.757825 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -748.404065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.404065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.917966 (E_RNA) where: Base-Base interactions energy: -523.555 where: short stacking energy: -202.931 Base-Backbone interact. energy: 0.629 local terms energy: -227.992466 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -720.662362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.662362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.633098 (E_RNA) where: Base-Base interactions energy: -480.658 where: short stacking energy: -200.535 Base-Backbone interact. energy: -0.758 local terms energy: -242.216935 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -650.028539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.028539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.757091 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -193.008 Base-Backbone interact. energy: -0.587 local terms energy: -211.306551 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -627.562102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.562102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.837052 (E_RNA) where: Base-Base interactions energy: -442.022 where: short stacking energy: -176.124 Base-Backbone interact. energy: 1.039 local terms energy: -188.853658 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -617.684684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.684684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.679719 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -186.136 Base-Backbone interact. energy: 0.063 local terms energy: -192.922632 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -607.573285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.573285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.697233 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -172.557 Base-Backbone interact. energy: 0.870 local terms energy: -191.050373 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -556.909975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.278639 (E_RNA) where: Base-Base interactions energy: -373.522 where: short stacking energy: -149.464 Base-Backbone interact. energy: -1.136 local terms energy: -183.621060 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -549.044394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.044394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.183805 (E_RNA) where: Base-Base interactions energy: -381.175 where: short stacking energy: -131.249 Base-Backbone interact. energy: -1.338 local terms energy: -167.670631 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -508.010023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.010023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.149094 (E_RNA) where: Base-Base interactions energy: -342.236 where: short stacking energy: -146.109 Base-Backbone interact. energy: -0.601 local terms energy: -170.312196 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -759.577908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.577908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.829924 (E_RNA) where: Base-Base interactions energy: -513.543 where: short stacking energy: -201.987 Base-Backbone interact. energy: -0.009 local terms energy: -248.277503 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -762.131040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.131040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.423461 (E_RNA) where: Base-Base interactions energy: -522.170 where: short stacking energy: -222.753 Base-Backbone interact. energy: -1.715 local terms energy: -239.538754 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 1.292 (S_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: 278 Temperature: 1.000000 Total energy: -676.820680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.820680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.426797 (E_RNA) where: Base-Base interactions energy: -455.849 where: short stacking energy: -195.727 Base-Backbone interact. energy: -2.289 local terms energy: -219.288014 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -712.529176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.529176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.998798 (E_RNA) where: Base-Base interactions energy: -485.424 where: short stacking energy: -223.198 Base-Backbone interact. energy: -0.664 local terms energy: -228.910593 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -62.464 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -619.444766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.444766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.527303 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -161.080 Base-Backbone interact. energy: -1.237 local terms energy: -191.800287 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -659.653419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.653419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.406474 (E_RNA) where: Base-Base interactions energy: -449.520 where: short stacking energy: -191.120 Base-Backbone interact. energy: 1.249 local terms energy: -214.135224 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -58.975 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -613.371065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.371065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.531124 (E_RNA) where: Base-Base interactions energy: -408.638 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.071 local terms energy: -206.822072 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -582.168514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.252413 (E_RNA) where: Base-Base interactions energy: -399.188 where: short stacking energy: -157.205 Base-Backbone interact. energy: -1.118 local terms energy: -182.946818 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -546.057892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.057892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.089136 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -148.147 Base-Backbone interact. energy: 0.807 local terms energy: -153.413464 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -500.866282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.866282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.692223 (E_RNA) where: Base-Base interactions energy: -341.684 where: short stacking energy: -134.969 Base-Backbone interact. energy: -1.260 local terms energy: -164.749066 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -751.387439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.387439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.668611 (E_RNA) where: Base-Base interactions energy: -507.943 where: short stacking energy: -229.306 Base-Backbone interact. energy: -0.460 local terms energy: -245.265212 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -65.984 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -772.116533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.116533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.411136 (E_RNA) where: Base-Base interactions energy: -540.825 where: short stacking energy: -218.844 Base-Backbone interact. energy: 1.199 local terms energy: -234.785004 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -58.666 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -667.364064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.364064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.879272 (E_RNA) where: Base-Base interactions energy: -454.760 where: short stacking energy: -204.495 Base-Backbone interact. energy: -0.141 local terms energy: -214.978318 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -679.440946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.440946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.930837 (E_RNA) where: Base-Base interactions energy: -457.120 where: short stacking energy: -200.309 Base-Backbone interact. energy: -0.906 local terms energy: -223.904949 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -60.604 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -630.452277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.452277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.889592 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -161.364 Base-Backbone interact. energy: -1.024 local terms energy: -227.849360 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -629.560021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.560021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.810040 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -170.103 Base-Backbone interact. energy: -1.177 local terms energy: -197.127116 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -595.029569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.029569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133883 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -156.500 Base-Backbone interact. energy: 0.337 local terms energy: -188.167608 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -566.981295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.981295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294405 (E_RNA) where: Base-Base interactions energy: -383.876 where: short stacking energy: -154.282 Base-Backbone interact. energy: 2.063 local terms energy: -187.480933 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -508.132476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.132476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.653164 (E_RNA) where: Base-Base interactions energy: -344.161 where: short stacking energy: -128.143 Base-Backbone interact. energy: 4.081 local terms energy: -171.572619 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -514.497925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.497925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.428773 (E_RNA) where: Base-Base interactions energy: -356.191 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.647 local terms energy: -161.591096 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -757.157999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.157999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.917811 (E_RNA) where: Base-Base interactions energy: -516.367 where: short stacking energy: -231.642 Base-Backbone interact. energy: 0.672 local terms energy: -243.222922 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -67.236 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -739.924621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.924621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.475945 (E_RNA) where: Base-Base interactions energy: -502.485 where: short stacking energy: -206.207 Base-Backbone interact. energy: 0.451 local terms energy: -241.442297 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -60.046 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -698.486327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.486327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.031711 (E_RNA) where: Base-Base interactions energy: -473.176 where: short stacking energy: -188.933 Base-Backbone interact. energy: -1.463 local terms energy: -226.393124 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -711.080146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.080146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.909976 (E_RNA) where: Base-Base interactions energy: -476.591 where: short stacking energy: -212.401 Base-Backbone interact. energy: 0.219 local terms energy: -235.538100 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -60.279 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -626.666526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.666526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.725194 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -182.931 Base-Backbone interact. energy: -0.154 local terms energy: -198.300797 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -604.399753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.399753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.217750 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -156.459 Base-Backbone interact. energy: 0.076 local terms energy: -189.653554 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -593.412556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263394 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -156.745 Base-Backbone interact. energy: 0.045 local terms energy: -202.934965 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -589.182564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.182564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052500 (E_RNA) where: Base-Base interactions energy: -397.199 where: short stacking energy: -168.499 Base-Backbone interact. energy: -1.103 local terms energy: -192.751034 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -532.860083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.860083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.732680 (E_RNA) where: Base-Base interactions energy: -365.884 where: short stacking energy: -157.966 Base-Backbone interact. energy: -1.712 local terms energy: -171.136566 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -491.016782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.016782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.319993 (E_RNA) where: Base-Base interactions energy: -328.200 where: short stacking energy: -145.037 Base-Backbone interact. energy: -1.243 local terms energy: -165.876999 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -761.676145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.676145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.768323 (E_RNA) where: Base-Base interactions energy: -521.071 where: short stacking energy: -233.020 Base-Backbone interact. energy: -1.228 local terms energy: -241.469544 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -57.972 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -730.772563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.772563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.172846 (E_RNA) where: Base-Base interactions energy: -496.592 where: short stacking energy: -228.191 Base-Backbone interact. energy: -0.336 local terms energy: -236.245141 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -67.231 Dist. restrs. and SS energy: 2.400 (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: 281 Temperature: 1.000000 Total energy: -736.630266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.630266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.846359 (E_RNA) where: Base-Base interactions energy: -513.790 where: short stacking energy: -216.953 Base-Backbone interact. energy: 1.649 local terms energy: -226.704747 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -633.108451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.108451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.610706 (E_RNA) where: Base-Base interactions energy: -424.421 where: short stacking energy: -180.256 Base-Backbone interact. energy: -0.925 local terms energy: -210.264611 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -671.469585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.469585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.996907 (E_RNA) where: Base-Base interactions energy: -448.445 where: short stacking energy: -196.261 Base-Backbone interact. energy: -2.022 local terms energy: -221.530263 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -62.334 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -634.616120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.616120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.984270 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -178.211 Base-Backbone interact. energy: -0.563 local terms energy: -210.572649 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -590.325892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.325892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.077493 (E_RNA) where: Base-Base interactions energy: -409.350 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.282 local terms energy: -183.446048 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -561.490190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.490190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086390 (E_RNA) where: Base-Base interactions energy: -395.832 where: short stacking energy: -157.688 Base-Backbone interact. energy: 0.017 local terms energy: -168.271365 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -539.437061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.437061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.527222 (E_RNA) where: Base-Base interactions energy: -353.732 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.968 local terms energy: -186.827269 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -508.122134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.122134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.034004 (E_RNA) where: Base-Base interactions energy: -334.286 where: short stacking energy: -128.817 Base-Backbone interact. energy: 1.237 local terms energy: -176.985206 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -755.935925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.935925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.837878 (E_RNA) where: Base-Base interactions energy: -527.302 where: short stacking energy: -223.471 Base-Backbone interact. energy: 0.380 local terms energy: -230.915396 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -723.220279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.220279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.076659 (E_RNA) where: Base-Base interactions energy: -475.208 where: short stacking energy: -199.837 Base-Backbone interact. energy: -1.093 local terms energy: -249.775273 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -728.286238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.286238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.183480 (E_RNA) where: Base-Base interactions energy: -506.955 where: short stacking energy: -198.965 Base-Backbone interact. energy: -1.678 local terms energy: -221.549602 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -58.944 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -676.813383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.813383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.705429 (E_RNA) where: Base-Base interactions energy: -465.595 where: short stacking energy: -186.081 Base-Backbone interact. energy: 3.001 local terms energy: -216.111195 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -668.973668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.973668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.200180 (E_RNA) where: Base-Base interactions energy: -449.546 where: short stacking energy: -202.900 Base-Backbone interact. energy: -0.084 local terms energy: -220.569794 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -61.341 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -636.566147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.566147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.091135 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -183.131 Base-Backbone interact. energy: -0.223 local terms energy: -211.097104 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -54.017 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -569.227599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100555 (E_RNA) where: Base-Base interactions energy: -382.555 where: short stacking energy: -160.274 Base-Backbone interact. energy: 0.189 local terms energy: -189.734712 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -556.896408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.896408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.239414 (E_RNA) where: Base-Base interactions energy: -386.612 where: short stacking energy: -159.128 Base-Backbone interact. energy: 0.910 local terms energy: -173.537812 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -533.272220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.272220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.925385 (E_RNA) where: Base-Base interactions energy: -348.488 where: short stacking energy: -142.047 Base-Backbone interact. energy: -0.963 local terms energy: -186.474873 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -487.929701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.929701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.918085 (E_RNA) where: Base-Base interactions energy: -327.376 where: short stacking energy: -133.710 Base-Backbone interact. energy: -1.139 local terms energy: -161.402961 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -740.129036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.129036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.591290 (E_RNA) where: Base-Base interactions energy: -510.978 where: short stacking energy: -222.790 Base-Backbone interact. energy: 1.680 local terms energy: -232.292576 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -722.219152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.219152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.044487 (E_RNA) where: Base-Base interactions energy: -490.922 where: short stacking energy: -192.906 Base-Backbone interact. energy: -1.255 local terms energy: -233.866798 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -55.501 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. 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: -736.230843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.230843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.881150 (E_RNA) where: Base-Base interactions energy: -501.833 where: short stacking energy: -199.937 Base-Backbone interact. energy: -1.130 local terms energy: -234.917860 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -60.209 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -670.932759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.932759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.030907 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -189.054 Base-Backbone interact. energy: -0.043 local terms energy: -236.797844 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -652.371676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.371676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.763450 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -190.421 Base-Backbone interact. energy: -0.858 local terms energy: -212.473156 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -601.712182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.712182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.079970 (E_RNA) where: Base-Base interactions energy: -417.474 where: short stacking energy: -151.349 Base-Backbone interact. energy: 0.245 local terms energy: -185.851047 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -599.135312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.135312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.155766 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -184.900 Base-Backbone interact. energy: -0.453 local terms energy: -188.007310 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -580.799186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.799186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066815 (E_RNA) where: Base-Base interactions energy: -379.141 where: short stacking energy: -156.318 Base-Backbone interact. energy: 1.350 local terms energy: -204.275053 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -574.399512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.399512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.442921 (E_RNA) where: Base-Base interactions energy: -370.574 where: short stacking energy: -138.593 Base-Backbone interact. energy: -0.504 local terms energy: -205.365084 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -465.292169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.292169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.772038 (E_RNA) where: Base-Base interactions energy: -297.266 where: short stacking energy: -102.484 Base-Backbone interact. energy: -0.884 local terms energy: -171.621686 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -745.203873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.203873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.919936 (E_RNA) where: Base-Base interactions energy: -495.850 where: short stacking energy: -198.159 Base-Backbone interact. energy: -0.839 local terms energy: -252.231244 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -724.945801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.945801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.627195 (E_RNA) where: Base-Base interactions energy: -485.310 where: short stacking energy: -206.385 Base-Backbone interact. energy: 1.304 local terms energy: -243.620817 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -715.369618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.369618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.738095 (E_RNA) where: Base-Base interactions energy: -494.223 where: short stacking energy: -199.048 Base-Backbone interact. energy: -1.570 local terms energy: -220.945049 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -694.281842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.281842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.507519 (E_RNA) where: Base-Base interactions energy: -467.530 where: short stacking energy: -201.878 Base-Backbone interact. energy: -0.216 local terms energy: -228.761330 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -617.776450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.776450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.343214 (E_RNA) where: Base-Base interactions energy: -432.063 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.635 local terms energy: -185.644815 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -638.271948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.271948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.035573 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -175.477 Base-Backbone interact. energy: -1.818 local terms energy: -207.823391 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -597.460491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.460491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.413181 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -169.589 Base-Backbone interact. energy: 0.025 local terms energy: -195.551994 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -581.897216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.897216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088505 (E_RNA) where: Base-Base interactions energy: -394.304 where: short stacking energy: -146.628 Base-Backbone interact. energy: -1.139 local terms energy: -188.645079 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -545.231014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.231014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.434702 (E_RNA) where: Base-Base interactions energy: -382.430 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.055 local terms energy: -164.949535 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -492.320000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.320000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.424573 (E_RNA) where: Base-Base interactions energy: -327.805 where: short stacking energy: -115.735 Base-Backbone interact. energy: -3.204 local terms energy: -163.415791 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -762.933419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.933419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.725888 (E_RNA) where: Base-Base interactions energy: -510.278 where: short stacking energy: -199.849 Base-Backbone interact. energy: -1.794 local terms energy: -253.653803 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -59.710 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -756.251352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.251352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.785004 (E_RNA) where: Base-Base interactions energy: -522.184 where: short stacking energy: -223.900 Base-Backbone interact. energy: -1.185 local terms energy: -235.416515 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -737.730508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.730508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.958294 (E_RNA) where: Base-Base interactions energy: -503.188 where: short stacking energy: -205.682 Base-Backbone interact. energy: -2.190 local terms energy: -234.580150 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 2.228 (S_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: 285 Temperature: 1.050000 Total energy: -661.721422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.721422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.337341 (E_RNA) where: Base-Base interactions energy: -465.052 where: short stacking energy: -208.221 Base-Backbone interact. energy: 0.174 local terms energy: -199.459920 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -53.793 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -682.942612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.942612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.248388 (E_RNA) where: Base-Base interactions energy: -459.624 where: short stacking energy: -189.948 Base-Backbone interact. energy: -0.302 local terms energy: -225.322778 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -625.958267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.958267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.410850 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -156.116 Base-Backbone interact. energy: -2.125 local terms energy: -204.284894 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -553.614288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.614288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.363061 (E_RNA) where: Base-Base interactions energy: -380.720 where: short stacking energy: -144.073 Base-Backbone interact. energy: 2.275 local terms energy: -176.918434 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -557.087217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.087217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.503201 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -173.551 Base-Backbone interact. energy: 2.905 local terms energy: -173.073069 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -517.807985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.807985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.076433 (E_RNA) where: Base-Base interactions energy: -341.613 where: short stacking energy: -146.650 Base-Backbone interact. energy: 1.109 local terms energy: -178.572447 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -491.752757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.752757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.987124 (E_RNA) where: Base-Base interactions energy: -329.817 where: short stacking energy: -132.406 Base-Backbone interact. energy: 1.236 local terms energy: -169.406415 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -763.464729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.464729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.567097 (E_RNA) where: Base-Base interactions energy: -514.424 where: short stacking energy: -212.986 Base-Backbone interact. energy: -0.192 local terms energy: -251.950475 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -715.222066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.222066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.194001 (E_RNA) where: Base-Base interactions energy: -497.574 where: short stacking energy: -206.348 Base-Backbone interact. energy: -2.396 local terms energy: -218.223807 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -748.343318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.343318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.270075 (E_RNA) where: Base-Base interactions energy: -520.840 where: short stacking energy: -213.348 Base-Backbone interact. energy: 0.013 local terms energy: -229.443234 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -64.092 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -666.856728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.856728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.835640 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -203.375 Base-Backbone interact. energy: -0.351 local terms energy: -224.051929 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -57.853 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -667.989056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.989056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.769692 (E_RNA) where: Base-Base interactions energy: -454.810 where: short stacking energy: -184.448 Base-Backbone interact. energy: -1.146 local terms energy: -214.814031 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -620.840772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.840772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.642553 (E_RNA) where: Base-Base interactions energy: -428.446 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.245 local terms energy: -194.951559 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -613.410715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.410715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.189633 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.589 local terms energy: -183.132966 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -599.667713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.667713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.949970 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -167.226 Base-Backbone interact. energy: 1.500 local terms energy: -198.933015 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -547.795839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.795839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.359404 (E_RNA) where: Base-Base interactions energy: -372.988 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.363 local terms energy: -178.008172 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -460.527772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.527772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.348808 (E_RNA) where: Base-Base interactions energy: -327.219 where: short stacking energy: -144.285 Base-Backbone interact. energy: 0.103 local terms energy: -137.232736 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -722.067851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.067851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.098683 (E_RNA) where: Base-Base interactions energy: -479.843 where: short stacking energy: -204.824 Base-Backbone interact. energy: 0.266 local terms energy: -245.521753 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -57.402 Dist. restrs. and SS energy: 3.031 (S_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: 287 Temperature: 0.950000 Total energy: -744.374261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.374261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.493446 (E_RNA) where: Base-Base interactions energy: -519.483 where: short stacking energy: -214.492 Base-Backbone interact. energy: -2.584 local terms energy: -224.426543 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -67.855 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -692.586414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.586414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.343319 (E_RNA) where: Base-Base interactions energy: -496.962 where: short stacking energy: -215.056 Base-Backbone interact. energy: 3.958 local terms energy: -201.339309 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -675.831061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.831061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.331959 (E_RNA) where: Base-Base interactions energy: -468.029 where: short stacking energy: -197.592 Base-Backbone interact. energy: -0.985 local terms energy: -208.317526 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -58.952 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -635.392409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.392409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.004990 (E_RNA) where: Base-Base interactions energy: -420.469 where: short stacking energy: -167.478 Base-Backbone interact. energy: -1.002 local terms energy: -215.533671 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -625.281292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.281292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.988787 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -182.337 Base-Backbone interact. energy: -1.255 local terms energy: -189.164571 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -623.867111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.867111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.486277 (E_RNA) where: Base-Base interactions energy: -431.965 where: short stacking energy: -177.840 Base-Backbone interact. energy: -0.406 local terms energy: -194.114912 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -561.649521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.649521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.885698 (E_RNA) where: Base-Base interactions energy: -389.306 where: short stacking energy: -149.909 Base-Backbone interact. energy: 4.171 local terms energy: -179.750585 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -541.319674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.319674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.121932 (E_RNA) where: Base-Base interactions energy: -356.302 where: short stacking energy: -145.222 Base-Backbone interact. energy: 2.622 local terms energy: -189.441688 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -501.563724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.563724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.107659 (E_RNA) where: Base-Base interactions energy: -359.071 where: short stacking energy: -143.529 Base-Backbone interact. energy: 2.253 local terms energy: -150.288712 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -789.627896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.627896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.987096 (E_RNA) where: Base-Base interactions energy: -537.848 where: short stacking energy: -222.575 Base-Backbone interact. energy: -1.933 local terms energy: -252.206011 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -74.207 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -717.458373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.458373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.490797 (E_RNA) where: Base-Base interactions energy: -492.604 where: short stacking energy: -213.934 Base-Backbone interact. energy: -0.555 local terms energy: -226.331314 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -698.768230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.768230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.645414 (E_RNA) where: Base-Base interactions energy: -474.906 where: short stacking energy: -200.333 Base-Backbone interact. energy: -1.299 local terms energy: -225.439759 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -57.332 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -701.814897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.814897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.240144 (E_RNA) where: Base-Base interactions energy: -488.068 where: short stacking energy: -206.014 Base-Backbone interact. energy: -1.036 local terms energy: -216.136054 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -631.057647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.057647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.881953 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -171.973 Base-Backbone interact. energy: 0.663 local terms energy: -203.364137 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -603.938055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.938055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.386988 (E_RNA) where: Base-Base interactions energy: -407.413 where: short stacking energy: -164.522 Base-Backbone interact. energy: -3.305 local terms energy: -196.669081 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -607.451522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.451522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.196996 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -174.927 Base-Backbone interact. energy: -1.024 local terms energy: -198.128674 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -553.885817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.885817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.839974 (E_RNA) where: Base-Base interactions energy: -367.301 where: short stacking energy: -153.496 Base-Backbone interact. energy: -1.746 local terms energy: -187.793218 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -493.443869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.443869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.111469 (E_RNA) where: Base-Base interactions energy: -346.245 where: short stacking energy: -134.041 Base-Backbone interact. energy: -1.307 local terms energy: -151.559979 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -523.454991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.454991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.623314 (E_RNA) where: Base-Base interactions energy: -369.405 where: short stacking energy: -143.343 Base-Backbone interact. energy: 0.553 local terms energy: -156.771550 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -775.345104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.345104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.726805 (E_RNA) where: Base-Base interactions energy: -529.391 where: short stacking energy: -213.276 Base-Backbone interact. energy: -1.772 local terms energy: -246.563700 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -58.951 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -748.094245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.094245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.259434 (E_RNA) where: Base-Base interactions energy: -509.713 where: short stacking energy: -209.749 Base-Backbone interact. energy: 0.627 local terms energy: -242.173698 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -61.306 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -714.807320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.807320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.433825 (E_RNA) where: Base-Base interactions energy: -477.293 where: short stacking energy: -210.010 Base-Backbone interact. energy: -0.551 local terms energy: -238.590290 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -63.650 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -692.513104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.513104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.996239 (E_RNA) where: Base-Base interactions energy: -487.356 where: short stacking energy: -199.486 Base-Backbone interact. energy: -1.967 local terms energy: -204.672897 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -54.565 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -635.848782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.848782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.907102 (E_RNA) where: Base-Base interactions energy: -435.131 where: short stacking energy: -171.300 Base-Backbone interact. energy: -1.362 local terms energy: -201.414338 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 2.058 (S_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: 289 Temperature: 1.150000 Total energy: -613.759744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.759744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.786158 (E_RNA) where: Base-Base interactions energy: -404.554 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.075 local terms energy: -211.156942 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -599.731790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.731790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.928963 (E_RNA) where: Base-Base interactions energy: -404.921 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.722 local terms energy: -196.286172 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -542.319953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.319953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.688550 (E_RNA) where: Base-Base interactions energy: -383.027 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.369 local terms energy: -161.292528 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -537.455230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.455230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.140209 (E_RNA) where: Base-Base interactions energy: -365.153 where: short stacking energy: -145.127 Base-Backbone interact. energy: 1.116 local terms energy: -175.103860 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -520.352083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.352083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.840543 (E_RNA) where: Base-Base interactions energy: -352.461 where: short stacking energy: -151.295 Base-Backbone interact. energy: -0.562 local terms energy: -171.817496 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -769.476132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.476132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.770228 (E_RNA) where: Base-Base interactions energy: -524.498 where: short stacking energy: -215.985 Base-Backbone interact. energy: -1.822 local terms energy: -245.449651 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -723.921744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.921744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.229381 (E_RNA) where: Base-Base interactions energy: -486.718 where: short stacking energy: -210.978 Base-Backbone interact. energy: -0.424 local terms energy: -239.087071 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -714.014524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.014524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.539894 (E_RNA) where: Base-Base interactions energy: -481.437 where: short stacking energy: -198.279 Base-Backbone interact. energy: 0.127 local terms energy: -235.229435 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -63.016 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -684.373529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.373529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.492620 (E_RNA) where: Base-Base interactions energy: -476.394 where: short stacking energy: -185.825 Base-Backbone interact. energy: -1.502 local terms energy: -208.596043 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -665.395857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.395857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.165364 (E_RNA) where: Base-Base interactions energy: -458.683 where: short stacking energy: -176.124 Base-Backbone interact. energy: -0.556 local terms energy: -208.926408 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -610.660641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.660641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.902276 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -194.397 Base-Backbone interact. energy: -0.156 local terms energy: -208.132627 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -622.577459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.577459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.619217 (E_RNA) where: Base-Base interactions energy: -423.878 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.210 local terms energy: -200.531698 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -565.522663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.522663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671530 (E_RNA) where: Base-Base interactions energy: -387.720 where: short stacking energy: -149.171 Base-Backbone interact. energy: 2.741 local terms energy: -182.693058 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -550.039342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.039342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.071417 (E_RNA) where: Base-Base interactions energy: -360.916 where: short stacking energy: -158.519 Base-Backbone interact. energy: 2.030 local terms energy: -194.185375 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -505.347811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.347811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.540192 (E_RNA) where: Base-Base interactions energy: -348.774 where: short stacking energy: -134.073 Base-Backbone interact. energy: -0.967 local terms energy: -157.799236 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -779.748562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.748562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.294688 (E_RNA) where: Base-Base interactions energy: -538.620 where: short stacking energy: -228.262 Base-Backbone interact. energy: -1.299 local terms energy: -242.374847 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -727.260507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.260507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.082552 (E_RNA) where: Base-Base interactions energy: -486.088 where: short stacking energy: -212.684 Base-Backbone interact. energy: 0.307 local terms energy: -243.301705 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -61.155 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -712.689253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.689253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.776834 (E_RNA) where: Base-Base interactions energy: -487.815 where: short stacking energy: -211.308 Base-Backbone interact. energy: -0.119 local terms energy: -226.842729 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -61.360 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -670.370694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.370694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.095057 (E_RNA) where: Base-Base interactions energy: -471.861 where: short stacking energy: -173.603 Base-Backbone interact. energy: 0.377 local terms energy: -201.611681 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -661.009832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.009832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.161206 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -191.343 Base-Backbone interact. energy: -0.469 local terms energy: -220.149839 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -645.786216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.786216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.489945 (E_RNA) where: Base-Base interactions energy: -432.269 where: short stacking energy: -182.205 Base-Backbone interact. energy: -0.683 local terms energy: -215.538049 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -584.246756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.246756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.986534 (E_RNA) where: Base-Base interactions energy: -380.222 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.658 local terms energy: -205.106554 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -591.840238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.840238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.145829 (E_RNA) where: Base-Base interactions energy: -403.433 where: short stacking energy: -179.413 Base-Backbone interact. energy: -1.611 local terms energy: -188.102495 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -532.337534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.337534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.475790 (E_RNA) where: Base-Base interactions energy: -352.343 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.152 local terms energy: -186.980839 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -486.576449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.576449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.856354 (E_RNA) where: Base-Base interactions energy: -346.974 where: short stacking energy: -137.957 Base-Backbone interact. energy: -1.171 local terms energy: -142.711615 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -778.104096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.104096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.911905 (E_RNA) where: Base-Base interactions energy: -531.893 where: short stacking energy: -211.285 Base-Backbone interact. energy: -0.657 local terms energy: -248.362262 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -721.107760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.107760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.538612 (E_RNA) where: Base-Base interactions energy: -496.749 where: short stacking energy: -218.108 Base-Backbone interact. energy: 0.610 local terms energy: -226.399046 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -58.886 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -708.961095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.961095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.846067 (E_RNA) where: Base-Base interactions energy: -477.274 where: short stacking energy: -206.726 Base-Backbone interact. energy: -0.918 local terms energy: -232.653756 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -672.474109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.474109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.154181 (E_RNA) where: Base-Base interactions energy: -461.327 where: short stacking energy: -206.401 Base-Backbone interact. energy: -1.239 local terms energy: -211.588342 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -651.450964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.450964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.488839 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.420 local terms energy: -218.058394 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -652.267278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.267278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.564292 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -187.453 Base-Backbone interact. energy: -0.857 local terms energy: -215.671267 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -590.654815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.654815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674846 (E_RNA) where: Base-Base interactions energy: -384.512 where: short stacking energy: -159.601 Base-Backbone interact. energy: -2.638 local terms energy: -206.525204 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -539.798825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.798825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.419248 (E_RNA) where: Base-Base interactions energy: -366.183 where: short stacking energy: -141.986 Base-Backbone interact. energy: -1.793 local terms energy: -173.443322 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -514.533724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.533724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.494037 (E_RNA) where: Base-Base interactions energy: -340.584 where: short stacking energy: -136.138 Base-Backbone interact. energy: -0.277 local terms energy: -176.633615 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -521.216123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.216123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.556436 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -148.539 Base-Backbone interact. energy: 0.811 local terms energy: -157.433124 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -768.345608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.345608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.377163 (E_RNA) where: Base-Base interactions energy: -532.038 where: short stacking energy: -214.747 Base-Backbone interact. energy: -1.496 local terms energy: -236.843388 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -721.502704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.502704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.364271 (E_RNA) where: Base-Base interactions energy: -479.775 where: short stacking energy: -207.361 Base-Backbone interact. energy: -0.951 local terms energy: -242.638770 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -61.169 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -678.091779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.091779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.534840 (E_RNA) where: Base-Base interactions energy: -455.750 where: short stacking energy: -195.838 Base-Backbone interact. energy: -0.110 local terms energy: -225.675118 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -687.746277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.746277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.357962 (E_RNA) where: Base-Base interactions energy: -463.963 where: short stacking energy: -201.447 Base-Backbone interact. energy: -1.010 local terms energy: -225.385726 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -59.974 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. 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: -648.378613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.378613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.139366 (E_RNA) where: Base-Base interactions energy: -430.752 where: short stacking energy: -189.251 Base-Backbone interact. energy: -0.884 local terms energy: -219.502931 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -637.796842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.796842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.586967 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -199.964 Base-Backbone interact. energy: -2.919 local terms energy: -191.529837 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -589.776598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.776598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.969925 (E_RNA) where: Base-Base interactions energy: -400.136 where: short stacking energy: -153.467 Base-Backbone interact. energy: -1.032 local terms energy: -190.801843 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -574.918030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.918030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663367 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -159.140 Base-Backbone interact. energy: 1.500 local terms energy: -187.409734 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -539.318906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.318906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.098356 (E_RNA) where: Base-Base interactions energy: -367.001 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.226 local terms energy: -173.871500 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -530.625728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.625728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.662642 (E_RNA) where: Base-Base interactions energy: -366.644 where: short stacking energy: -147.923 Base-Backbone interact. energy: 1.132 local terms energy: -166.150296 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -778.410747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.410747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.947933 (E_RNA) where: Base-Base interactions energy: -537.154 where: short stacking energy: -220.382 Base-Backbone interact. energy: -0.924 local terms energy: -241.870682 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -65.325 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -710.378806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.378806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.933148 (E_RNA) where: Base-Base interactions energy: -493.014 where: short stacking energy: -208.975 Base-Backbone interact. energy: 0.178 local terms energy: -220.097029 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -703.112236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.112236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.778594 (E_RNA) where: Base-Base interactions energy: -473.034 where: short stacking energy: -190.229 Base-Backbone interact. energy: -0.470 local terms energy: -231.274482 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -678.258698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.258698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.185325 (E_RNA) where: Base-Base interactions energy: -458.036 where: short stacking energy: -191.790 Base-Backbone interact. energy: -0.735 local terms energy: -221.415062 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -685.740514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.740514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.325678 (E_RNA) where: Base-Base interactions energy: -473.555 where: short stacking energy: -198.223 Base-Backbone interact. energy: -1.210 local terms energy: -212.560871 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -56.159 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -616.500010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.500010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.671152 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -181.982 Base-Backbone interact. energy: 3.660 local terms energy: -197.368738 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -598.571815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.571815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091791 (E_RNA) where: Base-Base interactions energy: -410.701 where: short stacking energy: -184.710 Base-Backbone interact. energy: 2.613 local terms energy: -193.004172 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -560.974775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.974775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.752463 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -151.367 Base-Backbone interact. energy: -1.007 local terms energy: -182.019757 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -541.000085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.151576 (E_RNA) where: Base-Base interactions energy: -367.209 where: short stacking energy: -145.502 Base-Backbone interact. energy: -2.302 local terms energy: -173.640402 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -528.295214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.295214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.115166 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -162.423 Base-Backbone interact. energy: 2.393 local terms energy: -143.338875 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -790.511664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.511664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.743789 (E_RNA) where: Base-Base interactions energy: -544.531 where: short stacking energy: -232.900 Base-Backbone interact. energy: -1.688 local terms energy: -245.524377 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -67.411 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -707.501962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.501962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.151771 (E_RNA) where: Base-Base interactions energy: -470.918 where: short stacking energy: -199.475 Base-Backbone interact. energy: -1.570 local terms energy: -237.664624 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -55.036 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -720.626324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.626324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.927100 (E_RNA) where: Base-Base interactions energy: -498.661 where: short stacking energy: -208.059 Base-Backbone interact. energy: 0.460 local terms energy: -224.726008 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -713.092673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.092673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.575027 (E_RNA) where: Base-Base interactions energy: -480.601 where: short stacking energy: -215.850 Base-Backbone interact. energy: -1.580 local terms energy: -232.394752 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -677.927557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.927557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.482479 (E_RNA) where: Base-Base interactions energy: -462.319 where: short stacking energy: -198.041 Base-Backbone interact. energy: -2.264 local terms energy: -215.899716 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -629.192669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.192669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.968652 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -180.766 Base-Backbone interact. energy: -2.591 local terms energy: -215.941831 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -588.563837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.563837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.479095 (E_RNA) where: Base-Base interactions energy: -404.542 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.862 local terms energy: -185.075032 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -576.706673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.706673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.740182 (E_RNA) where: Base-Base interactions energy: -386.417 where: short stacking energy: -147.502 Base-Backbone interact. energy: 0.799 local terms energy: -194.121710 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -513.979808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.979808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.913952 (E_RNA) where: Base-Base interactions energy: -328.026 where: short stacking energy: -124.276 Base-Backbone interact. energy: -0.404 local terms energy: -190.483574 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -510.256685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.256685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.078259 (E_RNA) where: Base-Base interactions energy: -343.115 where: short stacking energy: -132.185 Base-Backbone interact. energy: -0.356 local terms energy: -169.607483 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -780.238317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.238317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.974474 (E_RNA) where: Base-Base interactions energy: -534.948 where: short stacking energy: -218.863 Base-Backbone interact. energy: -2.060 local terms energy: -244.966401 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -727.058405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.058405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.564519 (E_RNA) where: Base-Base interactions energy: -497.538 where: short stacking energy: -215.762 Base-Backbone interact. energy: -0.718 local terms energy: -231.308983 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -713.451822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.451822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.253031 (E_RNA) where: Base-Base interactions energy: -496.434 where: short stacking energy: -211.361 Base-Backbone interact. energy: 1.123 local terms energy: -221.941793 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -680.031077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.031077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.509612 (E_RNA) where: Base-Base interactions energy: -482.499 where: short stacking energy: -202.153 Base-Backbone interact. energy: -0.551 local terms energy: -199.459687 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -61.911 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -648.069393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.069393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.280998 (E_RNA) where: Base-Base interactions energy: -447.352 where: short stacking energy: -203.223 Base-Backbone interact. energy: -0.689 local terms energy: -202.240116 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -625.078828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.078828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.802148 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -172.555 Base-Backbone interact. energy: 3.373 local terms energy: -191.167121 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -576.285144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.285144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.365883 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -148.417 Base-Backbone interact. energy: -0.843 local terms energy: -183.656541 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -550.821298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.821298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.442446 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -179.261 Base-Backbone interact. energy: -0.091 local terms energy: -177.405142 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -523.045697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.045697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.335784 (E_RNA) where: Base-Base interactions energy: -362.337 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.612 local terms energy: -162.386824 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -495.969530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.969530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.884162 (E_RNA) where: Base-Base interactions energy: -343.270 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.474 local terms energy: -156.139646 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -778.346581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.346581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.526145 (E_RNA) where: Base-Base interactions energy: -533.183 where: short stacking energy: -219.023 Base-Backbone interact. energy: -1.908 local terms energy: -245.435183 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -70.089 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -732.485815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.485815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.868119 (E_RNA) where: Base-Base interactions energy: -504.069 where: short stacking energy: -214.802 Base-Backbone interact. energy: 3.666 local terms energy: -233.465242 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -710.103822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.103822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.208181 (E_RNA) where: Base-Base interactions energy: -487.815 where: short stacking energy: -210.097 Base-Backbone interact. energy: 0.744 local terms energy: -225.137102 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -64.828 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -687.176724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.176724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.639619 (E_RNA) where: Base-Base interactions energy: -472.476 where: short stacking energy: -197.222 Base-Backbone interact. energy: 0.042 local terms energy: -218.206248 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -630.239239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.239239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.484839 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -160.347 Base-Backbone interact. energy: 2.122 local terms energy: -205.906405 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -613.924531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.924531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.758123 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -166.831 Base-Backbone interact. energy: 2.013 local terms energy: -181.249519 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -557.882438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.882438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.385411 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.650 local terms energy: -163.623573 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -565.694489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.694489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.172223 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.737 local terms energy: -186.410762 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -526.308774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.308774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.163577 (E_RNA) where: Base-Base interactions energy: -367.625 where: short stacking energy: -151.369 Base-Backbone interact. energy: 3.429 local terms energy: -164.968262 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -497.793776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.793776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.781006 (E_RNA) where: Base-Base interactions energy: -334.785 where: short stacking energy: -128.132 Base-Backbone interact. energy: 1.038 local terms energy: -167.033491 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -781.235388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.235388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.935671 (E_RNA) where: Base-Base interactions energy: -542.295 where: short stacking energy: -214.226 Base-Backbone interact. energy: 0.249 local terms energy: -240.889123 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -740.903840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.903840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.058853 (E_RNA) where: Base-Base interactions energy: -502.595 where: short stacking energy: -225.212 Base-Backbone interact. energy: -0.915 local terms energy: -240.548665 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -704.877845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.877845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.167112 (E_RNA) where: Base-Base interactions energy: -481.076 where: short stacking energy: -217.631 Base-Backbone interact. energy: -0.191 local terms energy: -225.900595 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -58.261 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -657.263939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.263939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.084670 (E_RNA) where: Base-Base interactions energy: -446.011 where: short stacking energy: -191.484 Base-Backbone interact. energy: -0.634 local terms energy: -212.439406 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -56.964 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -628.662338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.662338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.393567 (E_RNA) where: Base-Base interactions energy: -446.228 where: short stacking energy: -164.227 Base-Backbone interact. energy: -2.477 local terms energy: -181.689473 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -620.421891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.421891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.531266 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -174.688 Base-Backbone interact. energy: -1.315 local terms energy: -192.323265 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -609.174309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.174309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.135276 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -176.049 Base-Backbone interact. energy: -0.424 local terms energy: -196.386059 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -575.527105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.527105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.579240 (E_RNA) where: Base-Base interactions energy: -386.331 where: short stacking energy: -164.532 Base-Backbone interact. energy: 1.715 local terms energy: -192.963486 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -534.652786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.652786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.673901 (E_RNA) where: Base-Base interactions energy: -352.713 where: short stacking energy: -125.856 Base-Backbone interact. energy: -0.982 local terms energy: -183.978842 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -500.157917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.157917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.017316 (E_RNA) where: Base-Base interactions energy: -345.828 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.819 local terms energy: -155.370075 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -786.855404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.855404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.378241 (E_RNA) where: Base-Base interactions energy: -548.955 where: short stacking energy: -221.341 Base-Backbone interact. energy: -1.157 local terms energy: -239.266675 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -739.403033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.403033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.330409 (E_RNA) where: Base-Base interactions energy: -504.209 where: short stacking energy: -203.466 Base-Backbone interact. energy: 0.304 local terms energy: -237.424530 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -690.023124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.023124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.295317 (E_RNA) where: Base-Base interactions energy: -469.593 where: short stacking energy: -209.712 Base-Backbone interact. energy: -0.196 local terms energy: -222.506270 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -61.624 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -682.389578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.389578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.163857 (E_RNA) where: Base-Base interactions energy: -475.971 where: short stacking energy: -196.734 Base-Backbone interact. energy: -1.620 local terms energy: -206.572063 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -654.018323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.018323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.652947 (E_RNA) where: Base-Base interactions energy: -448.622 where: short stacking energy: -198.220 Base-Backbone interact. energy: -0.450 local terms energy: -206.580698 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -602.846964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.846964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.181912 (E_RNA) where: Base-Base interactions energy: -398.813 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.599 local terms energy: -206.769593 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -607.546085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.546085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.996968 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.729 local terms energy: -193.945664 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -568.041851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.041851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.322867 (E_RNA) where: Base-Base interactions energy: -393.246 where: short stacking energy: -164.763 Base-Backbone interact. energy: -1.840 local terms energy: -175.236555 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -556.110041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.983909 (E_RNA) where: Base-Base interactions energy: -388.343 where: short stacking energy: -161.207 Base-Backbone interact. energy: 1.887 local terms energy: -172.527862 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -508.587532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.587532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.586342 (E_RNA) where: Base-Base interactions energy: -335.779 where: short stacking energy: -135.792 Base-Backbone interact. energy: 0.802 local terms energy: -176.610145 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -777.845992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.845992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.202222 (E_RNA) where: Base-Base interactions energy: -536.645 where: short stacking energy: -201.893 Base-Backbone interact. energy: 1.063 local terms energy: -244.620256 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -59.238 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -721.149744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.149744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.653554 (E_RNA) where: Base-Base interactions energy: -495.444 where: short stacking energy: -211.675 Base-Backbone interact. energy: -0.580 local terms energy: -226.630296 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -695.012040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.012040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.506042 (E_RNA) where: Base-Base interactions energy: -464.092 where: short stacking energy: -191.892 Base-Backbone interact. energy: -1.802 local terms energy: -232.611357 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 3.494 (S_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: 300 Temperature: 1.050000 Total energy: -656.393599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.393599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.513353 (E_RNA) where: Base-Base interactions energy: -463.889 where: short stacking energy: -179.092 Base-Backbone interact. energy: -0.917 local terms energy: -193.707477 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -655.750092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.750092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.409078 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -181.079 Base-Backbone interact. energy: -1.101 local terms energy: -229.890229 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -647.544096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.544096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.420783 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.995 local terms energy: -213.812024 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -561.938511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.976986 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.211 local terms energy: -168.461528 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -586.296184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.296184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858653 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.571 local terms energy: -156.794879 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -573.838840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.838840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.026361 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -157.564 Base-Backbone interact. energy: 0.363 local terms energy: -163.629439 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -500.152072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.152072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.207442 (E_RNA) where: Base-Base interactions energy: -346.197 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.955 local terms energy: -155.054909 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -785.507470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.507470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.929552 (E_RNA) where: Base-Base interactions energy: -553.957 where: short stacking energy: -225.627 Base-Backbone interact. energy: 0.638 local terms energy: -234.610913 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -747.531277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.531277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.769743 (E_RNA) where: Base-Base interactions energy: -509.802 where: short stacking energy: -223.951 Base-Backbone interact. energy: 0.265 local terms energy: -240.232169 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -64.745 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -693.022511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.022511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.349480 (E_RNA) where: Base-Base interactions energy: -478.190 where: short stacking energy: -192.565 Base-Backbone interact. energy: -0.962 local terms energy: -216.197898 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -653.440572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.440572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.650571 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -187.203 Base-Backbone interact. energy: 0.662 local terms energy: -215.635615 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -636.231056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.231056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.089632 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -190.573 Base-Backbone interact. energy: -0.390 local terms energy: -196.391980 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -644.576124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.576124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.152809 (E_RNA) where: Base-Base interactions energy: -442.859 where: short stacking energy: -178.571 Base-Backbone interact. energy: 0.517 local terms energy: -203.811301 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -563.919830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422538 (E_RNA) where: Base-Base interactions energy: -372.261 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.245 local terms energy: -192.915748 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -588.722285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.722285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276854 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -171.328 Base-Backbone interact. energy: -1.967 local terms energy: -170.062047 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -537.807224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.807224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.652463 (E_RNA) where: Base-Base interactions energy: -359.607 where: short stacking energy: -141.670 Base-Backbone interact. energy: 2.175 local terms energy: -183.219854 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -524.382155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.382155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.619306 (E_RNA) where: Base-Base interactions energy: -350.219 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.734 local terms energy: -175.666559 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -776.706194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.706194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.679519 (E_RNA) where: Base-Base interactions energy: -535.409 where: short stacking energy: -227.465 Base-Backbone interact. energy: -0.102 local terms energy: -244.169127 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -66.357 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -716.238605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.238605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.958293 (E_RNA) where: Base-Base interactions energy: -487.414 where: short stacking energy: -213.277 Base-Backbone interact. energy: -1.498 local terms energy: -229.046430 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -697.671968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.671968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.313756 (E_RNA) where: Base-Base interactions energy: -458.622 where: short stacking energy: -211.868 Base-Backbone interact. energy: 0.956 local terms energy: -241.647742 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -71.245 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -713.027003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.027003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.540122 (E_RNA) where: Base-Base interactions energy: -503.015 where: short stacking energy: -187.053 Base-Backbone interact. energy: -1.412 local terms energy: -210.113202 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -651.916146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.916146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.434425 (E_RNA) where: Base-Base interactions energy: -455.292 where: short stacking energy: -184.878 Base-Backbone interact. energy: 2.264 local terms energy: -201.406563 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -639.293306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.293306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.233568 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -180.253 Base-Backbone interact. energy: -1.094 local terms energy: -201.879435 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -612.170167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.170167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.563860 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.246 local terms energy: -190.322715 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -565.856067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.856067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.194052 (E_RNA) where: Base-Base interactions energy: -376.372 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.938 local terms energy: -190.883811 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -571.114845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.114845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897503 (E_RNA) where: Base-Base interactions energy: -391.300 where: short stacking energy: -163.003 Base-Backbone interact. energy: 1.881 local terms energy: -184.478232 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -535.079544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.079544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.821888 (E_RNA) where: Base-Base interactions energy: -365.104 where: short stacking energy: -152.641 Base-Backbone interact. energy: 5.179 local terms energy: -179.896909 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -774.287087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.287087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.822398 (E_RNA) where: Base-Base interactions energy: -538.780 where: short stacking energy: -206.178 Base-Backbone interact. energy: -1.567 local terms energy: -235.475018 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -727.766492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.766492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.483840 (E_RNA) where: Base-Base interactions energy: -496.204 where: short stacking energy: -214.135 Base-Backbone interact. energy: -0.137 local terms energy: -233.142940 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -63.040 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -703.737704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.737704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.755595 (E_RNA) where: Base-Base interactions energy: -471.374 where: short stacking energy: -217.739 Base-Backbone interact. energy: -0.767 local terms energy: -233.614852 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -61.559 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -679.011982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.011982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.900526 (E_RNA) where: Base-Base interactions energy: -463.979 where: short stacking energy: -183.329 Base-Backbone interact. energy: -1.414 local terms energy: -216.507798 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -659.739067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.739067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.209211 (E_RNA) where: Base-Base interactions energy: -466.549 where: short stacking energy: -202.468 Base-Backbone interact. energy: -0.908 local terms energy: -193.752152 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -641.737045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.737045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.808186 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -184.184 Base-Backbone interact. energy: -0.847 local terms energy: -209.208286 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -60.945 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -592.051192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.092370 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -153.769 Base-Backbone interact. energy: -1.633 local terms energy: -187.848487 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -563.331614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.331614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.765509 (E_RNA) where: Base-Base interactions energy: -375.158 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.122 local terms energy: -191.485460 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -517.863853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.863853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.332376 (E_RNA) where: Base-Base interactions energy: -366.816 where: short stacking energy: -132.342 Base-Backbone interact. energy: 2.766 local terms energy: -155.282376 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -515.946838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.946838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.512862 (E_RNA) where: Base-Base interactions energy: -335.550 where: short stacking energy: -138.528 Base-Backbone interact. energy: -1.030 local terms energy: -181.932806 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -764.149905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.149905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.469841 (E_RNA) where: Base-Base interactions energy: -538.894 where: short stacking energy: -226.347 Base-Backbone interact. energy: 0.092 local terms energy: -227.668271 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -68.835 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -712.079886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.079886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.870012 (E_RNA) where: Base-Base interactions energy: -471.041 where: short stacking energy: -205.616 Base-Backbone interact. energy: -0.081 local terms energy: -243.748181 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -700.291205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.291205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.339840 (E_RNA) where: Base-Base interactions energy: -483.697 where: short stacking energy: -219.891 Base-Backbone interact. energy: -0.800 local terms energy: -217.842944 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -64.017 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -666.822647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.822647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.453063 (E_RNA) where: Base-Base interactions energy: -453.758 where: short stacking energy: -204.943 Base-Backbone interact. energy: -0.358 local terms energy: -214.337766 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -54.595 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -640.398244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.398244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.033278 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -183.944 Base-Backbone interact. energy: 0.116 local terms energy: -215.520641 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -635.613657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.613657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.450704 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -179.443 Base-Backbone interact. energy: -1.498 local terms energy: -210.972446 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -591.663382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.663382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.810230 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -180.229 Base-Backbone interact. energy: 0.495 local terms energy: -183.474384 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -568.608449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.608449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.477156 (E_RNA) where: Base-Base interactions energy: -385.007 where: short stacking energy: -162.528 Base-Backbone interact. energy: 0.488 local terms energy: -186.958813 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -573.406801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.406801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147214 (E_RNA) where: Base-Base interactions energy: -395.039 where: short stacking energy: -173.342 Base-Backbone interact. energy: -2.449 local terms energy: -178.659574 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -517.894467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.894467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.171028 (E_RNA) where: Base-Base interactions energy: -362.784 where: short stacking energy: -138.761 Base-Backbone interact. energy: -1.463 local terms energy: -155.924028 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -781.320773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.320773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.165761 (E_RNA) where: Base-Base interactions energy: -534.943 where: short stacking energy: -222.798 Base-Backbone interact. energy: -1.159 local terms energy: -248.064098 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -67.337 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -713.098667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.098667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.780141 (E_RNA) where: Base-Base interactions energy: -480.821 where: short stacking energy: -211.187 Base-Backbone interact. energy: -0.374 local terms energy: -233.585556 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -57.544 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -691.071034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.071034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.327323 (E_RNA) where: Base-Base interactions energy: -464.239 where: short stacking energy: -199.063 Base-Backbone interact. energy: -0.464 local terms energy: -228.624418 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -60.239 Dist. restrs. and SS energy: 2.256 (S_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: 305 Temperature: 1.050000 Total energy: -676.310647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.310647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.912181 (E_RNA) where: Base-Base interactions energy: -464.744 where: short stacking energy: -200.345 Base-Backbone interact. energy: -0.855 local terms energy: -212.312678 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -654.937994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.937994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.993015 (E_RNA) where: Base-Base interactions energy: -444.493 where: short stacking energy: -193.959 Base-Backbone interact. energy: 1.064 local terms energy: -213.563621 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -628.966400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.966400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.450015 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.136 local terms energy: -214.163537 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -598.696288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.696288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.854167 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -161.938 Base-Backbone interact. energy: 2.282 local terms energy: -204.028791 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -550.885010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.210954 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -166.644 Base-Backbone interact. energy: 2.002 local terms energy: -161.741117 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -551.168857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.168857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.795553 (E_RNA) where: Base-Base interactions energy: -372.197 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.676 local terms energy: -180.922533 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -533.316419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.316419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.133612 (E_RNA) where: Base-Base interactions energy: -362.884 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.251 local terms energy: -171.998006 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -785.626396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.626396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.326586 (E_RNA) where: Base-Base interactions energy: -539.266 where: short stacking energy: -212.383 Base-Backbone interact. energy: -1.104 local terms energy: -247.957106 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -68.379 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -729.104508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.104508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.717501 (E_RNA) where: Base-Base interactions energy: -494.860 where: short stacking energy: -201.462 Base-Backbone interact. energy: -1.172 local terms energy: -234.685728 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -704.127451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.127451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.179217 (E_RNA) where: Base-Base interactions energy: -474.136 where: short stacking energy: -190.290 Base-Backbone interact. energy: -0.911 local terms energy: -231.132760 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -667.731186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.731186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.782224 (E_RNA) where: Base-Base interactions energy: -448.312 where: short stacking energy: -187.713 Base-Backbone interact. energy: 0.469 local terms energy: -221.939220 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -664.746193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.746193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.243567 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -195.562 Base-Backbone interact. energy: 0.395 local terms energy: -230.678629 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -57.915 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -635.829691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.829691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.289794 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -179.624 Base-Backbone interact. energy: 0.179 local terms energy: -207.050442 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -606.625070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.625070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.494224 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -169.505 Base-Backbone interact. energy: -1.162 local terms energy: -190.709652 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -564.905170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.078613 (E_RNA) where: Base-Base interactions energy: -360.502 where: short stacking energy: -166.320 Base-Backbone interact. energy: 0.367 local terms energy: -205.943811 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -546.375104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.375104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.895069 (E_RNA) where: Base-Base interactions energy: -364.000 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.662 local terms energy: -184.233095 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -491.196222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.196222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.173485 (E_RNA) where: Base-Base interactions energy: -329.248 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.814 local terms energy: -166.111423 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -777.826166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.826166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.079206 (E_RNA) where: Base-Base interactions energy: -530.091 where: short stacking energy: -216.773 Base-Backbone interact. energy: -2.022 local terms energy: -246.965870 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -743.537362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.537362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.840191 (E_RNA) where: Base-Base interactions energy: -513.866 where: short stacking energy: -220.053 Base-Backbone interact. energy: 0.688 local terms energy: -233.662287 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -65.436 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -682.876973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.876973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.133470 (E_RNA) where: Base-Base interactions energy: -467.248 where: short stacking energy: -198.161 Base-Backbone interact. energy: 0.370 local terms energy: -218.255189 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -53.417 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -659.992869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.992869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.536759 (E_RNA) where: Base-Base interactions energy: -450.105 where: short stacking energy: -196.650 Base-Backbone interact. energy: -0.207 local terms energy: -211.224430 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -54.497 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -652.635851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.635851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.018093 (E_RNA) where: Base-Base interactions energy: -453.692 where: short stacking energy: -175.512 Base-Backbone interact. energy: -0.267 local terms energy: -201.058998 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -675.774318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.774318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.190726 (E_RNA) where: Base-Base interactions energy: -462.168 where: short stacking energy: -193.267 Base-Backbone interact. energy: -1.142 local terms energy: -214.880806 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -621.318085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.318085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.696519 (E_RNA) where: Base-Base interactions energy: -426.876 where: short stacking energy: -178.980 Base-Backbone interact. energy: -0.621 local terms energy: -195.199696 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -585.350112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.350112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.298434 (E_RNA) where: Base-Base interactions energy: -406.584 where: short stacking energy: -164.997 Base-Backbone interact. energy: 2.373 local terms energy: -183.087691 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -545.631791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.631791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.567294 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -165.638 Base-Backbone interact. energy: 1.894 local terms energy: -167.155186 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -513.962565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.962565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.433106 (E_RNA) where: Base-Base interactions energy: -335.661 where: short stacking energy: -129.033 Base-Backbone interact. energy: -1.079 local terms energy: -179.692994 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -790.790465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.790465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.489186 (E_RNA) where: Base-Base interactions energy: -547.532 where: short stacking energy: -213.255 Base-Backbone interact. energy: -2.344 local terms energy: -243.613395 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -724.415225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.415225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.438587 (E_RNA) where: Base-Base interactions energy: -490.175 where: short stacking energy: -206.759 Base-Backbone interact. energy: -1.153 local terms energy: -236.110637 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -697.000133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.000133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.098009 (E_RNA) where: Base-Base interactions energy: -484.639 where: short stacking energy: -196.593 Base-Backbone interact. energy: -0.868 local terms energy: -212.591420 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -676.387992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.387992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.494641 (E_RNA) where: Base-Base interactions energy: -475.257 where: short stacking energy: -191.870 Base-Backbone interact. energy: 0.101 local terms energy: -203.338653 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -671.703160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.703160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.085118 (E_RNA) where: Base-Base interactions energy: -449.907 where: short stacking energy: -198.175 Base-Backbone interact. energy: -0.398 local terms energy: -223.779834 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -64.116 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -648.437642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.437642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.397388 (E_RNA) where: Base-Base interactions energy: -444.044 where: short stacking energy: -173.460 Base-Backbone interact. energy: -1.225 local terms energy: -205.127982 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -604.424046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.463906 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.882 local terms energy: -185.456610 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -581.906924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.008462 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.360 local terms energy: -187.525353 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -548.654367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.654367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.154849 (E_RNA) where: Base-Base interactions energy: -356.492 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.121 local terms energy: -195.542776 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -511.963659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.963659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.826012 (E_RNA) where: Base-Base interactions energy: -340.428 where: short stacking energy: -146.698 Base-Backbone interact. energy: -0.862 local terms energy: -174.536916 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -779.648933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.648933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.253510 (E_RNA) where: Base-Base interactions energy: -542.781 where: short stacking energy: -212.557 Base-Backbone interact. energy: -0.235 local terms energy: -238.237466 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -741.268118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.268118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.596877 (E_RNA) where: Base-Base interactions energy: -508.645 where: short stacking energy: -221.112 Base-Backbone interact. energy: 1.904 local terms energy: -236.856199 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -686.862051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.862051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.256176 (E_RNA) where: Base-Base interactions energy: -472.517 where: short stacking energy: -191.136 Base-Backbone interact. energy: -0.128 local terms energy: -215.611189 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -682.185650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.185650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.106327 (E_RNA) where: Base-Base interactions energy: -455.499 where: short stacking energy: -194.479 Base-Backbone interact. energy: -1.055 local terms energy: -228.552798 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -61.748 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -637.352962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.352962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.754876 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -174.843 Base-Backbone interact. energy: 0.606 local terms energy: -209.620248 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -620.231737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.231737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.615181 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -173.368 Base-Backbone interact. energy: 0.241 local terms energy: -212.475255 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -596.213066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.213066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.199449 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -175.658 Base-Backbone interact. energy: -0.718 local terms energy: -164.775141 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -559.996655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052209 (E_RNA) where: Base-Base interactions energy: -367.766 where: short stacking energy: -167.849 Base-Backbone interact. energy: 3.212 local terms energy: -198.498837 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -537.204961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.204961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.034939 (E_RNA) where: Base-Base interactions energy: -378.482 where: short stacking energy: -156.332 Base-Backbone interact. energy: 2.636 local terms energy: -162.189458 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -524.107110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.107110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.850700 (E_RNA) where: Base-Base interactions energy: -365.937 where: short stacking energy: -152.257 Base-Backbone interact. energy: -1.984 local terms energy: -158.930231 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -769.274952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.274952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.999340 (E_RNA) where: Base-Base interactions energy: -526.430 where: short stacking energy: -218.663 Base-Backbone interact. energy: 1.881 local terms energy: -246.450108 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -737.634181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.634181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.677059 (E_RNA) where: Base-Base interactions energy: -501.473 where: short stacking energy: -205.591 Base-Backbone interact. energy: -0.695 local terms energy: -237.509109 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -62.363 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -685.509617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.509617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.462119 (E_RNA) where: Base-Base interactions energy: -467.378 where: short stacking energy: -211.206 Base-Backbone interact. energy: 3.021 local terms energy: -223.105582 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -674.931447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.931447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.449857 (E_RNA) where: Base-Base interactions energy: -475.752 where: short stacking energy: -196.680 Base-Backbone interact. energy: -1.142 local terms energy: -199.555254 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -54.753 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -656.622014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.622014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.132819 (E_RNA) where: Base-Base interactions energy: -457.659 where: short stacking energy: -193.999 Base-Backbone interact. energy: -0.380 local terms energy: -200.093721 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -598.733834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.733834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087575 (E_RNA) where: Base-Base interactions energy: -391.420 where: short stacking energy: -163.042 Base-Backbone interact. energy: -1.301 local terms energy: -209.366944 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 3.354 (S_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: 310 Temperature: 1.200000 Total energy: -579.652797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.652797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.303068 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -170.388 Base-Backbone interact. energy: 0.818 local terms energy: -180.198824 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -524.964745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.964745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.681170 (E_RNA) where: Base-Base interactions energy: -360.347 where: short stacking energy: -137.127 Base-Backbone interact. energy: 0.563 local terms energy: -167.897421 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -512.600594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.600594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.045850 (E_RNA) where: Base-Base interactions energy: -348.148 where: short stacking energy: -138.057 Base-Backbone interact. energy: 0.108 local terms energy: -167.005494 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -544.820560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.820560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761197 (E_RNA) where: Base-Base interactions energy: -374.698 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.466 local terms energy: -175.597030 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -770.031122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.031122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.593421 (E_RNA) where: Base-Base interactions energy: -517.427 where: short stacking energy: -216.640 Base-Backbone interact. energy: -0.900 local terms energy: -253.266144 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -730.262831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.262831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.318103 (E_RNA) where: Base-Base interactions energy: -503.792 where: short stacking energy: -218.811 Base-Backbone interact. energy: -0.241 local terms energy: -228.285311 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -716.579502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.579502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.357384 (E_RNA) where: Base-Base interactions energy: -499.053 where: short stacking energy: -213.452 Base-Backbone interact. energy: 0.829 local terms energy: -220.133606 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -54.777 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -681.656668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.656668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.643484 (E_RNA) where: Base-Base interactions energy: -467.097 where: short stacking energy: -189.414 Base-Backbone interact. energy: -1.105 local terms energy: -215.441326 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -666.549931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.549931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.381490 (E_RNA) where: Base-Base interactions energy: -444.823 where: short stacking energy: -184.110 Base-Backbone interact. energy: -1.780 local terms energy: -223.777961 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -53.972 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -617.363494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.363494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.448969 (E_RNA) where: Base-Base interactions energy: -408.563 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.322 local terms energy: -211.563316 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -602.706501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.706501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.469379 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -167.994 Base-Backbone interact. energy: 0.454 local terms energy: -201.886344 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -573.061572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.061572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567252 (E_RNA) where: Base-Base interactions energy: -398.791 where: short stacking energy: -160.113 Base-Backbone interact. energy: -1.821 local terms energy: -175.955500 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -565.952120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553312 (E_RNA) where: Base-Base interactions energy: -386.033 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.379 local terms energy: -181.141509 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -513.486151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.486151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.103644 (E_RNA) where: Base-Base interactions energy: -346.630 where: short stacking energy: -150.522 Base-Backbone interact. energy: 0.141 local terms energy: -170.614739 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -784.788556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.788556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.783598 (E_RNA) where: Base-Base interactions energy: -527.551 where: short stacking energy: -216.097 Base-Backbone interact. energy: -2.030 local terms energy: -257.201908 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -65.210 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -714.210328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.210328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.427097 (E_RNA) where: Base-Base interactions energy: -489.201 where: short stacking energy: -224.624 Base-Backbone interact. energy: -0.964 local terms energy: -226.262220 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -63.228 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -728.647416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.647416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.550526 (E_RNA) where: Base-Base interactions energy: -492.038 where: short stacking energy: -222.507 Base-Backbone interact. energy: 1.176 local terms energy: -239.688714 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -67.243 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -679.265507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.265507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.729705 (E_RNA) where: Base-Base interactions energy: -460.714 where: short stacking energy: -198.333 Base-Backbone interact. energy: 4.512 local terms energy: -224.527482 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -661.540145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.540145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.818997 (E_RNA) where: Base-Base interactions energy: -462.141 where: short stacking energy: -186.365 Base-Backbone interact. energy: 1.291 local terms energy: -201.969193 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -617.350821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.350821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.335649 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -178.883 Base-Backbone interact. energy: -0.229 local terms energy: -209.834228 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -558.031148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.031148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.427109 (E_RNA) where: Base-Base interactions energy: -386.065 where: short stacking energy: -146.827 Base-Backbone interact. energy: 1.077 local terms energy: -175.438432 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -572.787738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.595154 (E_RNA) where: Base-Base interactions energy: -382.252 where: short stacking energy: -168.420 Base-Backbone interact. energy: 0.683 local terms energy: -195.025750 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -509.721667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.721667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.418658 (E_RNA) where: Base-Base interactions energy: -351.000 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.642 local terms energy: -162.777028 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -518.319510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.319510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.547523 (E_RNA) where: Base-Base interactions energy: -347.730 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.676 local terms energy: -177.140865 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -773.153379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.153379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.916378 (E_RNA) where: Base-Base interactions energy: -534.703 where: short stacking energy: -220.742 Base-Backbone interact. energy: -0.664 local terms energy: -239.549538 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -66.126 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -743.825190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.825190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.033393 (E_RNA) where: Base-Base interactions energy: -528.745 where: short stacking energy: -215.789 Base-Backbone interact. energy: 0.796 local terms energy: -218.084561 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -697.903157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.903157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.640839 (E_RNA) where: Base-Base interactions energy: -464.960 where: short stacking energy: -191.117 Base-Backbone interact. energy: 0.872 local terms energy: -235.553186 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -60.000 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -673.022715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.022715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.761009 (E_RNA) where: Base-Base interactions energy: -462.367 where: short stacking energy: -182.529 Base-Backbone interact. energy: 1.049 local terms energy: -214.442845 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -664.761222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.761222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.561687 (E_RNA) where: Base-Base interactions energy: -450.211 where: short stacking energy: -177.278 Base-Backbone interact. energy: -1.869 local terms energy: -215.481476 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 2.800 (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: 313 Temperature: 1.150000 Total energy: -605.498959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.498959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.006494 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -174.959 Base-Backbone interact. energy: -0.119 local terms energy: -208.449551 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -567.804314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.804314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123365 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -160.156 Base-Backbone interact. energy: -1.957 local terms energy: -194.482870 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -545.585059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.585059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520334 (E_RNA) where: Base-Base interactions energy: -371.344 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.323 local terms energy: -178.853388 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -551.614437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.614437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.940731 (E_RNA) where: Base-Base interactions energy: -377.604 where: short stacking energy: -148.783 Base-Backbone interact. energy: -1.452 local terms energy: -175.884644 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -525.832651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.832651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.697171 (E_RNA) where: Base-Base interactions energy: -359.634 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.926 local terms energy: -168.137046 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -762.047411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.047411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.959096 (E_RNA) where: Base-Base interactions energy: -511.845 where: short stacking energy: -226.709 Base-Backbone interact. energy: -1.225 local terms energy: -250.888777 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -765.391269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.391269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.903600 (E_RNA) where: Base-Base interactions energy: -535.517 where: short stacking energy: -211.322 Base-Backbone interact. energy: 0.368 local terms energy: -232.754775 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -696.112248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.112248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.073018 (E_RNA) where: Base-Base interactions energy: -475.923 where: short stacking energy: -200.152 Base-Backbone interact. energy: -0.820 local terms energy: -221.329958 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -669.237621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.237621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.960399 (E_RNA) where: Base-Base interactions energy: -445.411 where: short stacking energy: -192.259 Base-Backbone interact. energy: -0.947 local terms energy: -224.602209 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -658.900413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.900413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.399945 (E_RNA) where: Base-Base interactions energy: -454.508 where: short stacking energy: -194.379 Base-Backbone interact. energy: 0.850 local terms energy: -206.741325 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -617.758265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.758265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.233604 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -188.154 Base-Backbone interact. energy: -0.350 local terms energy: -196.186872 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -617.904176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.904176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.482974 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -178.906 Base-Backbone interact. energy: -0.228 local terms energy: -195.023864 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -547.634239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.516724 (E_RNA) where: Base-Base interactions energy: -377.302 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.308 local terms energy: -175.906592 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -558.959969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.959969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.819924 (E_RNA) where: Base-Base interactions energy: -375.811 where: short stacking energy: -144.886 Base-Backbone interact. energy: 0.685 local terms energy: -185.694062 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -525.722401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.722401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.531681 (E_RNA) where: Base-Base interactions energy: -342.810 where: short stacking energy: -149.563 Base-Backbone interact. energy: -2.380 local terms energy: -184.341621 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -747.169494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.169494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.802149 (E_RNA) where: Base-Base interactions energy: -493.764 where: short stacking energy: -215.149 Base-Backbone interact. energy: -0.852 local terms energy: -254.185571 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -756.887580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.887580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.617994 (E_RNA) where: Base-Base interactions energy: -523.134 where: short stacking energy: -204.508 Base-Backbone interact. energy: -1.523 local terms energy: -234.960654 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -684.971397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.971397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.176609 (E_RNA) where: Base-Base interactions energy: -461.669 where: short stacking energy: -201.977 Base-Backbone interact. energy: -0.558 local terms energy: -225.949701 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -682.009254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.009254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.536027 (E_RNA) where: Base-Base interactions energy: -471.871 where: short stacking energy: -185.137 Base-Backbone interact. energy: -1.064 local terms energy: -211.601283 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -666.132581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.132581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.117149 (E_RNA) where: Base-Base interactions energy: -451.410 where: short stacking energy: -176.515 Base-Backbone interact. energy: -0.998 local terms energy: -216.708900 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -616.263510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.263510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.076222 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -169.113 Base-Backbone interact. energy: 0.678 local terms energy: -186.494697 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -601.265202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.265202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.059259 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -180.049 Base-Backbone interact. energy: -1.048 local terms energy: -201.749025 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -589.494470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.494470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.252474 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -162.773 Base-Backbone interact. energy: 2.959 local terms energy: -177.988583 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -505.684391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.684391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.689917 (E_RNA) where: Base-Base interactions energy: -348.338 where: short stacking energy: -146.120 Base-Backbone interact. energy: 0.527 local terms energy: -162.878577 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -518.272530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.272530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.882844 (E_RNA) where: Base-Base interactions energy: -368.294 where: short stacking energy: -133.568 Base-Backbone interact. energy: -1.366 local terms energy: -150.223236 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -774.689439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.689439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.095727 (E_RNA) where: Base-Base interactions energy: -539.711 where: short stacking energy: -210.537 Base-Backbone interact. energy: -1.264 local terms energy: -236.120953 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -739.896530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.896530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.229481 (E_RNA) where: Base-Base interactions energy: -510.985 where: short stacking energy: -210.106 Base-Backbone interact. energy: -0.146 local terms energy: -230.098856 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -721.340071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.340071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.519417 (E_RNA) where: Base-Base interactions energy: -511.092 where: short stacking energy: -211.219 Base-Backbone interact. energy: 1.510 local terms energy: -213.936680 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -675.647749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.647749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.719425 (E_RNA) where: Base-Base interactions energy: -462.634 where: short stacking energy: -179.770 Base-Backbone interact. energy: -2.440 local terms energy: -213.645600 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -53.296 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -626.732919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.732919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.425209 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -186.760 Base-Backbone interact. energy: -1.121 local terms energy: -212.179871 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -632.573933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.573933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.036284 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.395 local terms energy: -202.209706 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -583.700294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.700294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393024 (E_RNA) where: Base-Base interactions energy: -393.261 where: short stacking energy: -172.922 Base-Backbone interact. energy: 2.752 local terms energy: -195.883843 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -605.306434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.306434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.311509 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.877 local terms energy: -199.999481 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -525.075782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.882346 (E_RNA) where: Base-Base interactions energy: -360.808 where: short stacking energy: -136.740 Base-Backbone interact. energy: -1.388 local terms energy: -167.686618 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -523.656691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.656691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.373244 (E_RNA) where: Base-Base interactions energy: -360.120 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.846 local terms energy: -166.407465 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -775.956585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.956585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.738012 (E_RNA) where: Base-Base interactions energy: -528.115 where: short stacking energy: -207.038 Base-Backbone interact. energy: -0.475 local terms energy: -249.147874 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -57.406 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -733.320016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.320016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.672776 (E_RNA) where: Base-Base interactions energy: -494.464 where: short stacking energy: -211.199 Base-Backbone interact. energy: -0.133 local terms energy: -240.075389 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -710.666588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.666588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.011592 (E_RNA) where: Base-Base interactions energy: -474.610 where: short stacking energy: -192.257 Base-Backbone interact. energy: -0.711 local terms energy: -237.689953 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -689.683188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.683188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.453549 (E_RNA) where: Base-Base interactions energy: -449.445 where: short stacking energy: -197.149 Base-Backbone interact. energy: -0.670 local terms energy: -241.338367 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -636.405378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.405378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.301671 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -188.459 Base-Backbone interact. energy: -1.218 local terms energy: -211.843598 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -649.027918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.027918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.778658 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -201.608 Base-Backbone interact. energy: -0.532 local terms energy: -216.582147 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -598.082243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.082243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186544 (E_RNA) where: Base-Base interactions energy: -408.042 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.821 local terms energy: -191.324116 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -589.038612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.271981 (E_RNA) where: Base-Base interactions energy: -396.135 where: short stacking energy: -154.213 Base-Backbone interact. energy: 1.842 local terms energy: -196.978554 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -541.339962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.339962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.241089 (E_RNA) where: Base-Base interactions energy: -379.240 where: short stacking energy: -139.054 Base-Backbone interact. energy: -0.598 local terms energy: -164.403057 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -527.268121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.268121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.986592 (E_RNA) where: Base-Base interactions energy: -354.768 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.477 local terms energy: -173.742213 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -775.499535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.499535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.215792 (E_RNA) where: Base-Base interactions energy: -529.964 where: short stacking energy: -205.962 Base-Backbone interact. energy: -3.295 local terms energy: -243.956676 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -727.271506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.271506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.183861 (E_RNA) where: Base-Base interactions energy: -495.439 where: short stacking energy: -213.118 Base-Backbone interact. energy: -0.874 local terms energy: -233.870513 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -59.677 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -719.631222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.631222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.361460 (E_RNA) where: Base-Base interactions energy: -490.011 where: short stacking energy: -190.806 Base-Backbone interact. energy: -0.772 local terms energy: -231.578333 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -54.842 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -690.999065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.999065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.273337 (E_RNA) where: Base-Base interactions energy: -473.271 where: short stacking energy: -200.518 Base-Backbone interact. energy: -0.979 local terms energy: -219.022625 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -658.063285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.063285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.019084 (E_RNA) where: Base-Base interactions energy: -435.434 where: short stacking energy: -186.436 Base-Backbone interact. energy: -0.096 local terms energy: -225.489780 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 2.956 (S_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: 318 Temperature: 1.150000 Total energy: -624.558512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.558512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.929918 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -196.041 Base-Backbone interact. energy: -1.930 local terms energy: -190.634218 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -586.434864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.194121 (E_RNA) where: Base-Base interactions energy: -409.473 where: short stacking energy: -159.598 Base-Backbone interact. energy: 1.080 local terms energy: -180.800830 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -590.210921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.210921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.175829 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -159.964 Base-Backbone interact. energy: 0.482 local terms energy: -189.183861 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -53.356 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -542.148229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.148229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.203209 (E_RNA) where: Base-Base interactions energy: -373.190 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.462 local terms energy: -170.550802 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -506.325210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.325210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.868371 (E_RNA) where: Base-Base interactions energy: -346.516 where: short stacking energy: -133.747 Base-Backbone interact. energy: -0.270 local terms energy: -168.082595 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -763.538136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.538136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.066456 (E_RNA) where: Base-Base interactions energy: -521.570 where: short stacking energy: -201.356 Base-Backbone interact. energy: -1.071 local terms energy: -243.425544 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -59.420 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -739.201452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.201452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.635223 (E_RNA) where: Base-Base interactions energy: -505.033 where: short stacking energy: -215.385 Base-Backbone interact. energy: -0.992 local terms energy: -234.610179 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -725.243518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.243518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.419200 (E_RNA) where: Base-Base interactions energy: -485.116 where: short stacking energy: -210.630 Base-Backbone interact. energy: -0.586 local terms energy: -241.717880 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -676.051560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.051560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.396393 (E_RNA) where: Base-Base interactions energy: -454.178 where: short stacking energy: -207.651 Base-Backbone interact. energy: -0.326 local terms energy: -223.892634 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -683.474238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.474238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.919755 (E_RNA) where: Base-Base interactions energy: -465.244 where: short stacking energy: -200.218 Base-Backbone interact. energy: -2.359 local terms energy: -218.316774 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -62.394 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -599.900872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.519957 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -185.681 Base-Backbone interact. energy: 3.286 local terms energy: -181.372511 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -581.272660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.272660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959392 (E_RNA) where: Base-Base interactions energy: -395.117 where: short stacking energy: -159.176 Base-Backbone interact. energy: 0.098 local terms energy: -187.940140 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -531.207924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.207924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.747873 (E_RNA) where: Base-Base interactions energy: -348.999 where: short stacking energy: -127.178 Base-Backbone interact. energy: 2.565 local terms energy: -188.313719 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -555.173145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.173145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757616 (E_RNA) where: Base-Base interactions energy: -375.859 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.238 local terms energy: -181.660602 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -528.669511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.669511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.420560 (E_RNA) where: Base-Base interactions energy: -372.831 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.283 local terms energy: -158.306660 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -749.201833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.201833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.054436 (E_RNA) where: Base-Base interactions energy: -510.112 where: short stacking energy: -214.206 Base-Backbone interact. energy: -0.816 local terms energy: -240.126993 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -766.645847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.645847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.732709 (E_RNA) where: Base-Base interactions energy: -515.803 where: short stacking energy: -208.310 Base-Backbone interact. energy: -0.049 local terms energy: -252.880809 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -717.197780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.197780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.631812 (E_RNA) where: Base-Base interactions energy: -491.440 where: short stacking energy: -206.713 Base-Backbone interact. energy: -2.587 local terms energy: -225.604093 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -669.603676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.603676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.065181 (E_RNA) where: Base-Base interactions energy: -460.645 where: short stacking energy: -208.890 Base-Backbone interact. energy: -1.525 local terms energy: -208.895314 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -633.637576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.637576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.283248 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -175.785 Base-Backbone interact. energy: -1.312 local terms energy: -212.239825 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -579.274579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.274579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346034 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.596 local terms energy: -191.635270 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -594.689019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.556102 (E_RNA) where: Base-Base interactions energy: -417.302 where: short stacking energy: -181.248 Base-Backbone interact. energy: 0.692 local terms energy: -180.946464 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -561.761474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.761474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710648 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -151.856 Base-Backbone interact. energy: -1.086 local terms energy: -183.130675 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -535.985478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.985478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.914264 (E_RNA) where: Base-Base interactions energy: -366.869 where: short stacking energy: -149.072 Base-Backbone interact. energy: 0.687 local terms energy: -173.733063 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -518.803577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.803577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.941867 (E_RNA) where: Base-Base interactions energy: -354.663 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.554 local terms energy: -166.725218 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -747.809998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.809998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.474638 (E_RNA) where: Base-Base interactions energy: -519.754 where: short stacking energy: -217.889 Base-Backbone interact. energy: -0.715 local terms energy: -230.006108 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -774.717642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.717642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.394763 (E_RNA) where: Base-Base interactions energy: -526.664 where: short stacking energy: -214.114 Base-Backbone interact. energy: -3.299 local terms energy: -247.432593 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -62.915 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -693.939193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.939193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.397559 (E_RNA) where: Base-Base interactions energy: -480.509 where: short stacking energy: -192.297 Base-Backbone interact. energy: 0.897 local terms energy: -215.786005 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -680.728639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.728639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.625682 (E_RNA) where: Base-Base interactions energy: -452.645 where: short stacking energy: -186.432 Base-Backbone interact. energy: -0.315 local terms energy: -230.666413 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -56.582 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -631.926538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.926538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.086176 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.204 local terms energy: -193.197491 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -619.301679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.301679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.887476 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -181.086 Base-Backbone interact. energy: -0.552 local terms energy: -190.917535 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -608.381985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.381985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.173800 (E_RNA) where: Base-Base interactions energy: -407.881 where: short stacking energy: -169.706 Base-Backbone interact. energy: 0.070 local terms energy: -202.362912 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -557.331121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.331121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186577 (E_RNA) where: Base-Base interactions energy: -385.461 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.840 local terms energy: -172.884780 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -553.974877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.133202 (E_RNA) where: Base-Base interactions energy: -371.831 where: short stacking energy: -146.435 Base-Backbone interact. energy: -1.233 local terms energy: -183.068849 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -536.124660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.124660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.261351 (E_RNA) where: Base-Base interactions energy: -354.500 where: short stacking energy: -144.688 Base-Backbone interact. energy: -1.053 local terms energy: -182.708602 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -762.543644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.543644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.828219 (E_RNA) where: Base-Base interactions energy: -516.347 where: short stacking energy: -206.528 Base-Backbone interact. energy: -1.365 local terms energy: -246.116562 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -728.817837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.817837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.516406 (E_RNA) where: Base-Base interactions energy: -512.267 where: short stacking energy: -203.087 Base-Backbone interact. energy: -1.272 local terms energy: -216.977393 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -702.566849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.566849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.859489 (E_RNA) where: Base-Base interactions energy: -467.920 where: short stacking energy: -194.080 Base-Backbone interact. energy: -0.614 local terms energy: -235.325143 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -665.718061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.718061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.040168 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -194.238 Base-Backbone interact. energy: -0.087 local terms energy: -233.062588 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -649.966425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.966425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.336410 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -186.323 Base-Backbone interact. energy: 0.205 local terms energy: -218.348678 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -608.500533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.500533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.558781 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.317 local terms energy: -186.772705 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 2.058 (S_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: 322 Temperature: 1.200000 Total energy: -583.885783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.885783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.930904 (E_RNA) where: Base-Base interactions energy: -379.752 where: short stacking energy: -145.846 Base-Backbone interact. energy: 0.033 local terms energy: -206.211708 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -568.078308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.078308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.014650 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.070 local terms energy: -179.372608 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -533.749855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.749855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.038701 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -150.469 Base-Backbone interact. energy: 2.484 local terms energy: -170.230400 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -528.144635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.144635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.964207 (E_RNA) where: Base-Base interactions energy: -342.077 where: short stacking energy: -134.298 Base-Backbone interact. energy: -1.155 local terms energy: -187.732212 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -772.781206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.781206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.859192 (E_RNA) where: Base-Base interactions energy: -528.449 where: short stacking energy: -228.033 Base-Backbone interact. energy: -0.804 local terms energy: -245.605740 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -723.177894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.177894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.948178 (E_RNA) where: Base-Base interactions energy: -491.479 where: short stacking energy: -200.160 Base-Backbone interact. energy: -1.326 local terms energy: -232.142905 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -55.401 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -698.948716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.948716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.948709 (E_RNA) where: Base-Base interactions energy: -473.884 where: short stacking energy: -209.984 Base-Backbone interact. energy: 1.074 local terms energy: -228.138269 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -646.478336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.478336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.136994 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -178.888 Base-Backbone interact. energy: 0.447 local terms energy: -220.905164 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -650.370778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.370778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.720892 (E_RNA) where: Base-Base interactions energy: -438.293 where: short stacking energy: -175.038 Base-Backbone interact. energy: -2.196 local terms energy: -212.232181 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -653.309428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.309428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.377930 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -188.272 Base-Backbone interact. energy: -0.331 local terms energy: -215.065572 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -606.059698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.059698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.751849 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -162.340 Base-Backbone interact. energy: 0.540 local terms energy: -202.398482 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -567.348174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.348174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.316785 (E_RNA) where: Base-Base interactions energy: -373.304 where: short stacking energy: -140.797 Base-Backbone interact. energy: 0.510 local terms energy: -196.522985 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -558.089243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.162730 (E_RNA) where: Base-Base interactions energy: -384.737 where: short stacking energy: -141.236 Base-Backbone interact. energy: 2.351 local terms energy: -177.777045 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -533.636036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.636036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.788680 (E_RNA) where: Base-Base interactions energy: -350.832 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.074 local terms energy: -184.882958 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -737.684512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.684512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.984157 (E_RNA) where: Base-Base interactions energy: -512.108 where: short stacking energy: -199.096 Base-Backbone interact. energy: -2.403 local terms energy: -225.472720 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -55.216 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -744.758863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.758863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.154425 (E_RNA) where: Base-Base interactions energy: -521.285 where: short stacking energy: -206.381 Base-Backbone interact. energy: -0.295 local terms energy: -226.574779 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -61.648 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -682.690078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.690078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.846288 (E_RNA) where: Base-Base interactions energy: -459.642 where: short stacking energy: -208.226 Base-Backbone interact. energy: -0.413 local terms energy: -224.790840 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -680.794263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.794263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.195394 (E_RNA) where: Base-Base interactions energy: -455.983 where: short stacking energy: -188.551 Base-Backbone interact. energy: -1.167 local terms energy: -225.044949 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -59.916 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -644.790124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.790124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.719589 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.846 local terms energy: -212.147846 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -608.283797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.283797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.931684 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -177.028 Base-Backbone interact. energy: -0.390 local terms energy: -191.238499 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -616.965373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.965373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.613185 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -188.306 Base-Backbone interact. energy: -0.424 local terms energy: -205.640829 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -593.475268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.475268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.292921 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.875 local terms energy: -199.832399 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -552.289274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.289274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.705544 (E_RNA) where: Base-Base interactions energy: -389.086 where: short stacking energy: -151.109 Base-Backbone interact. energy: 5.353 local terms energy: -169.972717 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -535.415167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.415167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.087979 (E_RNA) where: Base-Base interactions energy: -358.343 where: short stacking energy: -146.075 Base-Backbone interact. energy: -1.068 local terms energy: -179.676947 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -747.270149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.270149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.304454 (E_RNA) where: Base-Base interactions energy: -523.349 where: short stacking energy: -209.971 Base-Backbone interact. energy: -2.818 local terms energy: -224.137345 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -758.844211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.844211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.399817 (E_RNA) where: Base-Base interactions energy: -515.636 where: short stacking energy: -198.592 Base-Backbone interact. energy: -1.819 local terms energy: -243.944815 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -59.874 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -688.532106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.532106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.202642 (E_RNA) where: Base-Base interactions energy: -468.490 where: short stacking energy: -201.294 Base-Backbone interact. energy: -0.985 local terms energy: -220.727131 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -665.660452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.660452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.931134 (E_RNA) where: Base-Base interactions energy: -466.771 where: short stacking energy: -191.494 Base-Backbone interact. energy: -0.731 local terms energy: -200.428820 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -641.833227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.833227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.435831 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -178.209 Base-Backbone interact. energy: -0.477 local terms energy: -208.571350 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 2.603 (S_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: 325 Temperature: 1.150000 Total energy: -605.212272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.212272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.494818 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.556 local terms energy: -193.896147 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -608.430009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.430009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.198237 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -166.364 Base-Backbone interact. energy: 0.846 local terms energy: -204.897419 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -555.960236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.960236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.226660 (E_RNA) where: Base-Base interactions energy: -380.869 where: short stacking energy: -152.150 Base-Backbone interact. energy: -0.118 local terms energy: -176.239148 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -555.319558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.319558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.314245 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -159.703 Base-Backbone interact. energy: 1.071 local terms energy: -187.939516 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -541.745340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.745340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.358780 (E_RNA) where: Base-Base interactions energy: -379.634 where: short stacking energy: -161.684 Base-Backbone interact. energy: 0.752 local terms energy: -167.477365 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -773.250527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.250527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.507698 (E_RNA) where: Base-Base interactions energy: -545.800 where: short stacking energy: -227.916 Base-Backbone interact. energy: -1.780 local terms energy: -227.927889 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -704.333311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.333311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.753030 (E_RNA) where: Base-Base interactions energy: -481.104 where: short stacking energy: -199.612 Base-Backbone interact. energy: -0.212 local terms energy: -225.436821 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 2.420 (S_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: 326 Temperature: 1.000000 Total energy: -674.442328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.442328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.527030 (E_RNA) where: Base-Base interactions energy: -460.268 where: short stacking energy: -201.514 Base-Backbone interact. energy: -0.977 local terms energy: -215.282057 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -677.297946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.297946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.492483 (E_RNA) where: Base-Base interactions energy: -455.749 where: short stacking energy: -181.544 Base-Backbone interact. energy: -0.595 local terms energy: -223.148099 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -630.256915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.256915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.184105 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -183.053 Base-Backbone interact. energy: 1.183 local terms energy: -189.704921 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -615.406079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.406079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.801099 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.988 local terms energy: -202.981860 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -54.516 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -600.742612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.742612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.187822 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -173.390 Base-Backbone interact. energy: 4.588 local terms energy: -202.863057 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -581.096882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.096882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356036 (E_RNA) where: Base-Base interactions energy: -386.384 where: short stacking energy: -154.282 Base-Backbone interact. energy: 4.998 local terms energy: -201.969497 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -546.631813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.631813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.578668 (E_RNA) where: Base-Base interactions energy: -370.321 where: short stacking energy: -154.849 Base-Backbone interact. energy: -1.849 local terms energy: -177.408191 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -530.491040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.491040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.570034 (E_RNA) where: Base-Base interactions energy: -360.970 where: short stacking energy: -137.378 Base-Backbone interact. energy: 0.060 local terms energy: -172.660189 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -777.076248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.076248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.487853 (E_RNA) where: Base-Base interactions energy: -533.676 where: short stacking energy: -223.858 Base-Backbone interact. energy: -1.871 local terms energy: -243.940963 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -712.951288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.951288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.786365 (E_RNA) where: Base-Base interactions energy: -475.939 where: short stacking energy: -200.271 Base-Backbone interact. energy: 0.412 local terms energy: -239.259423 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -699.358487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.358487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.961950 (E_RNA) where: Base-Base interactions energy: -466.086 where: short stacking energy: -192.411 Base-Backbone interact. energy: -1.140 local terms energy: -233.735571 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -637.762047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.762047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.949664 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -191.899 Base-Backbone interact. energy: -1.099 local terms energy: -203.638829 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -661.474853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.474853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.656601 (E_RNA) where: Base-Base interactions energy: -448.093 where: short stacking energy: -195.967 Base-Backbone interact. energy: -1.085 local terms energy: -214.479323 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -604.782169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.782169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.304294 (E_RNA) where: Base-Base interactions energy: -408.889 where: short stacking energy: -179.230 Base-Backbone interact. energy: -0.084 local terms energy: -198.331386 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -592.199402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.199402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502119 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -162.059 Base-Backbone interact. energy: 2.616 local terms energy: -202.489171 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -564.223992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.223992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.957940 (E_RNA) where: Base-Base interactions energy: -387.333 where: short stacking energy: -162.474 Base-Backbone interact. energy: 1.511 local terms energy: -181.135912 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -551.853694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297354 (E_RNA) where: Base-Base interactions energy: -370.168 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.202 local terms energy: -182.927852 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -554.373575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.722330 (E_RNA) where: Base-Base interactions energy: -372.635 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.349 local terms energy: -184.737509 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -719.725100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.725100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.623966 (E_RNA) where: Base-Base interactions energy: -483.110 where: short stacking energy: -207.081 Base-Backbone interact. energy: 1.956 local terms energy: -240.469613 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -762.123502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.123502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.312990 (E_RNA) where: Base-Base interactions energy: -516.918 where: short stacking energy: -199.255 Base-Backbone interact. energy: -1.188 local terms energy: -246.206838 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -714.019720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.019720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.014165 (E_RNA) where: Base-Base interactions energy: -495.039 where: short stacking energy: -198.396 Base-Backbone interact. energy: -0.555 local terms energy: -221.420585 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -56.816 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -677.381659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.381659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.262453 (E_RNA) where: Base-Base interactions energy: -465.438 where: short stacking energy: -193.060 Base-Backbone interact. energy: -0.655 local terms energy: -213.169762 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -657.646457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.646457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.501702 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -177.993 Base-Backbone interact. energy: -2.047 local terms energy: -218.122398 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -645.325546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.325546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.261080 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -184.441 Base-Backbone interact. energy: -0.169 local terms energy: -207.738589 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -611.803560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.803560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.292316 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -176.547 Base-Backbone interact. energy: -1.198 local terms energy: -200.395639 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -571.363918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.363918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.087743 (E_RNA) where: Base-Base interactions energy: -369.243 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.301 local terms energy: -203.543663 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -554.355019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.355019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.959934 (E_RNA) where: Base-Base interactions energy: -364.842 where: short stacking energy: -142.276 Base-Backbone interact. energy: -1.311 local terms energy: -189.807128 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -550.927821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.412751 (E_RNA) where: Base-Base interactions energy: -396.923 where: short stacking energy: -159.646 Base-Backbone interact. energy: -1.656 local terms energy: -154.833420 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -757.463806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.463806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.350123 (E_RNA) where: Base-Base interactions energy: -524.683 where: short stacking energy: -198.911 Base-Backbone interact. energy: -2.925 local terms energy: -232.742305 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -777.252658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.252658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.837159 (E_RNA) where: Base-Base interactions energy: -543.079 where: short stacking energy: -208.061 Base-Backbone interact. energy: -1.157 local terms energy: -235.601404 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -708.717885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.717885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.294785 (E_RNA) where: Base-Base interactions energy: -479.785 where: short stacking energy: -207.307 Base-Backbone interact. energy: 0.608 local terms energy: -232.118069 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -677.719676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.719676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.373077 (E_RNA) where: Base-Base interactions energy: -464.941 where: short stacking energy: -199.386 Base-Backbone interact. energy: 1.408 local terms energy: -215.840016 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -53.957 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -651.831039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.831039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.679934 (E_RNA) where: Base-Base interactions energy: -439.859 where: short stacking energy: -180.134 Base-Backbone interact. energy: -1.359 local terms energy: -213.461290 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -637.383092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.383092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.894323 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -184.739 Base-Backbone interact. energy: -0.313 local terms energy: -204.189861 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -616.230067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.230067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.383232 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -178.487 Base-Backbone interact. energy: -1.169 local terms energy: -196.644994 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -569.711311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174332 (E_RNA) where: Base-Base interactions energy: -385.539 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.302 local terms energy: -188.332721 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -582.499325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.499325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515724 (E_RNA) where: Base-Base interactions energy: -410.918 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.580 local terms energy: -173.017698 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -533.072974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.072974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.125420 (E_RNA) where: Base-Base interactions energy: -370.407 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.833 local terms energy: -163.884675 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -777.724896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.724896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.602676 (E_RNA) where: Base-Base interactions energy: -538.701 where: short stacking energy: -227.538 Base-Backbone interact. energy: 0.348 local terms energy: -242.249386 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -60.532 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -744.167067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.167067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.021456 (E_RNA) where: Base-Base interactions energy: -517.649 where: short stacking energy: -203.330 Base-Backbone interact. energy: -1.545 local terms energy: -227.827830 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -703.848143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.848143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.035848 (E_RNA) where: Base-Base interactions energy: -470.954 where: short stacking energy: -209.208 Base-Backbone interact. energy: -1.531 local terms energy: -233.550869 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -60.507 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -673.228342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.228342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.005505 (E_RNA) where: Base-Base interactions energy: -456.015 where: short stacking energy: -183.001 Base-Backbone interact. energy: -0.665 local terms energy: -218.325219 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -646.762651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.762651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.851689 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -166.262 Base-Backbone interact. energy: -2.240 local terms energy: -211.252868 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -622.118895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.118895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.105563 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -169.818 Base-Backbone interact. energy: 3.332 local terms energy: -201.398981 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -590.412582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.412582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.693793 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -169.768 Base-Backbone interact. energy: 0.455 local terms energy: -182.998747 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -571.537942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.537942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827955 (E_RNA) where: Base-Base interactions energy: -382.614 where: short stacking energy: -150.588 Base-Backbone interact. energy: -1.280 local terms energy: -189.934140 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -562.309076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.309076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836491 (E_RNA) where: Base-Base interactions energy: -395.697 where: short stacking energy: -155.320 Base-Backbone interact. energy: -1.380 local terms energy: -167.759494 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -564.911405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.911405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.336104 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -157.323 Base-Backbone interact. energy: 0.582 local terms energy: -187.637557 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -777.578991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.578991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.280795 (E_RNA) where: Base-Base interactions energy: -547.297 where: short stacking energy: -207.265 Base-Backbone interact. energy: -2.372 local terms energy: -229.611595 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -61.109 Dist. restrs. and SS energy: 1.702 (S_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: 331 Temperature: 0.950000 Total energy: -711.050991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.050991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.178240 (E_RNA) where: Base-Base interactions energy: -469.194 where: short stacking energy: -208.750 Base-Backbone interact. energy: -0.631 local terms energy: -243.353229 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -57.052 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -701.221690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.221690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.914148 (E_RNA) where: Base-Base interactions energy: -491.175 where: short stacking energy: -198.664 Base-Backbone interact. energy: -1.448 local terms energy: -211.290358 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -682.033700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.033700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.483939 (E_RNA) where: Base-Base interactions energy: -459.950 where: short stacking energy: -188.814 Base-Backbone interact. energy: 0.470 local terms energy: -225.004071 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -661.899036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.899036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.992365 (E_RNA) where: Base-Base interactions energy: -453.834 where: short stacking energy: -186.153 Base-Backbone interact. energy: -0.803 local terms energy: -209.355951 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -605.063339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.063339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459054 (E_RNA) where: Base-Base interactions energy: -402.650 where: short stacking energy: -177.793 Base-Backbone interact. energy: -1.409 local terms energy: -203.400068 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -581.311754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.311754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.193667 (E_RNA) where: Base-Base interactions energy: -383.034 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.174 local terms energy: -200.985859 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -595.600569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.600569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.257188 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -162.787 Base-Backbone interact. energy: 1.897 local terms energy: -194.311268 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -592.684873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.684873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.836633 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -174.769 Base-Backbone interact. energy: -0.298 local terms energy: -173.363979 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -558.742868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.742868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.327171 (E_RNA) where: Base-Base interactions energy: -369.959 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.663 local terms energy: -190.705612 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -768.654265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.654265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.360875 (E_RNA) where: Base-Base interactions energy: -537.468 where: short stacking energy: -212.511 Base-Backbone interact. energy: -1.192 local terms energy: -232.700597 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: 2.707 (S_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: 332 Temperature: 0.950000 Total energy: -721.410968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.410968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.032654 (E_RNA) where: Base-Base interactions energy: -501.977 where: short stacking energy: -220.736 Base-Backbone interact. energy: -0.274 local terms energy: -221.781811 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -719.174606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.174606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.599782 (E_RNA) where: Base-Base interactions energy: -492.120 where: short stacking energy: -208.268 Base-Backbone interact. energy: -0.326 local terms energy: -228.153412 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -60.494 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -678.453679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.453679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.320216 (E_RNA) where: Base-Base interactions energy: -463.911 where: short stacking energy: -190.325 Base-Backbone interact. energy: -0.610 local terms energy: -215.798890 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -55.846 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -651.701115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.701115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.298087 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -188.926 Base-Backbone interact. energy: -0.418 local terms energy: -216.870257 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -635.069799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.069799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.127857 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -180.105 Base-Backbone interact. energy: 0.988 local terms energy: -203.140219 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -589.452416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.452416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559265 (E_RNA) where: Base-Base interactions energy: -401.948 where: short stacking energy: -164.605 Base-Backbone interact. energy: 1.558 local terms energy: -190.169289 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -580.916886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.916886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.049757 (E_RNA) where: Base-Base interactions energy: -386.802 where: short stacking energy: -153.035 Base-Backbone interact. energy: 1.472 local terms energy: -197.719289 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -570.877131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612126 (E_RNA) where: Base-Base interactions energy: -404.447 where: short stacking energy: -177.815 Base-Backbone interact. energy: -0.342 local terms energy: -168.823101 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -563.228360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414056 (E_RNA) where: Base-Base interactions energy: -399.499 where: short stacking energy: -150.889 Base-Backbone interact. energy: -1.681 local terms energy: -166.233935 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -786.685098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.685098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.556201 (E_RNA) where: Base-Base interactions energy: -536.775 where: short stacking energy: -217.013 Base-Backbone interact. energy: -1.840 local terms energy: -249.941007 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -67.153 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -731.247212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.247212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.924160 (E_RNA) where: Base-Base interactions energy: -505.223 where: short stacking energy: -205.432 Base-Backbone interact. energy: -0.740 local terms energy: -227.960662 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -62.931 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -700.558737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.558737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.084083 (E_RNA) where: Base-Base interactions energy: -483.094 where: short stacking energy: -217.337 Base-Backbone interact. energy: -0.187 local terms energy: -219.803217 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -62.129 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -667.971087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.971087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.564440 (E_RNA) where: Base-Base interactions energy: -456.506 where: short stacking energy: -183.880 Base-Backbone interact. energy: -1.029 local terms energy: -213.029409 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -659.298126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.298126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.061517 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -182.039 Base-Backbone interact. energy: -2.510 local terms energy: -219.835363 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -615.944907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.944907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.272505 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -165.606 Base-Backbone interact. energy: 0.073 local terms energy: -200.657113 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -582.818176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.470771 (E_RNA) where: Base-Base interactions energy: -401.971 where: short stacking energy: -164.170 Base-Backbone interact. energy: 1.082 local terms energy: -183.581937 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -589.884758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.884758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.987591 (E_RNA) where: Base-Base interactions energy: -392.288 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.437 local terms energy: -200.262175 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -547.369098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.369098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.741587 (E_RNA) where: Base-Base interactions energy: -380.006 where: short stacking energy: -160.187 Base-Backbone interact. energy: 1.578 local terms energy: -175.313844 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -514.147185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.147185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.014505 (E_RNA) where: Base-Base interactions energy: -349.412 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.496 local terms energy: -167.106514 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -761.966778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.966778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.053317 (E_RNA) where: Base-Base interactions energy: -514.871 where: short stacking energy: -204.730 Base-Backbone interact. energy: -2.238 local terms energy: -246.943828 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -66.263 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -731.469526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.469526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.679684 (E_RNA) where: Base-Base interactions energy: -501.235 where: short stacking energy: -204.530 Base-Backbone interact. energy: -0.345 local terms energy: -232.099587 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -678.995246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.995246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.195536 (E_RNA) where: Base-Base interactions energy: -457.830 where: short stacking energy: -188.102 Base-Backbone interact. energy: -0.673 local terms energy: -222.692371 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -683.595624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.595624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.078583 (E_RNA) where: Base-Base interactions energy: -467.061 where: short stacking energy: -217.220 Base-Backbone interact. energy: -0.569 local terms energy: -218.448666 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -641.048450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.048450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.203007 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -174.409 Base-Backbone interact. energy: 0.403 local terms energy: -214.659053 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -636.393015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.393015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.045309 (E_RNA) where: Base-Base interactions energy: -448.462 where: short stacking energy: -189.891 Base-Backbone interact. energy: 1.480 local terms energy: -192.062880 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -611.511160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.511160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.142425 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -182.029 Base-Backbone interact. energy: -2.066 local terms energy: -194.656896 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -567.382538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.382538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104196 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -154.321 Base-Backbone interact. energy: 1.514 local terms energy: -166.788239 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -528.645880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.645880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.999284 (E_RNA) where: Base-Base interactions energy: -361.127 where: short stacking energy: -147.699 Base-Backbone interact. energy: 0.072 local terms energy: -171.944225 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -510.357670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.357670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.520026 (E_RNA) where: Base-Base interactions energy: -346.054 where: short stacking energy: -150.458 Base-Backbone interact. energy: 2.502 local terms energy: -168.968640 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -784.543928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.543928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.936752 (E_RNA) where: Base-Base interactions energy: -551.776 where: short stacking energy: -213.674 Base-Backbone interact. energy: -1.781 local terms energy: -233.380111 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -65.154 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -737.074676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.074676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.586121 (E_RNA) where: Base-Base interactions energy: -506.064 where: short stacking energy: -204.739 Base-Backbone interact. energy: -0.400 local terms energy: -232.121815 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -61.912 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -705.823310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.823310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.822140 (E_RNA) where: Base-Base interactions energy: -471.974 where: short stacking energy: -219.653 Base-Backbone interact. energy: 0.607 local terms energy: -237.454663 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -681.398983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.398983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.271308 (E_RNA) where: Base-Base interactions energy: -459.251 where: short stacking energy: -200.031 Base-Backbone interact. energy: 0.483 local terms energy: -224.503722 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -640.794517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.794517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.780376 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -175.613 Base-Backbone interact. energy: 1.910 local terms energy: -202.426221 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -623.815301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.815301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.511381 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -181.915 Base-Backbone interact. energy: -0.764 local terms energy: -201.203090 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -591.010687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.535836 (E_RNA) where: Base-Base interactions energy: -387.649 where: short stacking energy: -153.675 Base-Backbone interact. energy: -1.238 local terms energy: -204.649400 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -574.578686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986155 (E_RNA) where: Base-Base interactions energy: -389.755 where: short stacking energy: -159.677 Base-Backbone interact. energy: -1.192 local terms energy: -187.040010 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -535.807122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.807122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.957785 (E_RNA) where: Base-Base interactions energy: -359.821 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.004 local terms energy: -178.132408 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -529.996695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.996695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.686816 (E_RNA) where: Base-Base interactions energy: -363.421 where: short stacking energy: -137.465 Base-Backbone interact. energy: 0.367 local terms energy: -168.632867 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -767.845127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.845127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.191165 (E_RNA) where: Base-Base interactions energy: -546.522 where: short stacking energy: -205.944 Base-Backbone interact. energy: -1.522 local terms energy: -222.146737 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -64.852 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -717.802704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.802704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.669598 (E_RNA) where: Base-Base interactions energy: -484.245 where: short stacking energy: -216.063 Base-Backbone interact. energy: -3.050 local terms energy: -232.374911 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -708.682818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.682818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.643142 (E_RNA) where: Base-Base interactions energy: -499.351 where: short stacking energy: -199.816 Base-Backbone interact. energy: -0.029 local terms energy: -212.263388 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -55.086 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -686.225979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.225979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.802185 (E_RNA) where: Base-Base interactions energy: -473.678 where: short stacking energy: -193.468 Base-Backbone interact. energy: -1.112 local terms energy: -213.012528 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -636.525293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.525293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.417810 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -181.647 Base-Backbone interact. energy: -0.612 local terms energy: -197.510215 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -619.100967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.100967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.201151 (E_RNA) where: Base-Base interactions energy: -415.791 where: short stacking energy: -169.472 Base-Backbone interact. energy: 0.189 local terms energy: -205.599167 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -587.487505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.487505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191586 (E_RNA) where: Base-Base interactions energy: -400.500 where: short stacking energy: -170.952 Base-Backbone interact. energy: 2.034 local terms energy: -190.725900 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -575.711607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177289 (E_RNA) where: Base-Base interactions energy: -404.712 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.535 local terms energy: -172.930721 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -539.320249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.320249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.867624 (E_RNA) where: Base-Base interactions energy: -363.537 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.640 local terms energy: -178.691041 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -526.504022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.504022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.012895 (E_RNA) where: Base-Base interactions energy: -366.664 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.191 local terms energy: -164.157938 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -745.145904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.145904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.669866 (E_RNA) where: Base-Base interactions energy: -523.010 where: short stacking energy: -201.023 Base-Backbone interact. energy: -0.898 local terms energy: -223.761966 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -714.183772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.183772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.287564 (E_RNA) where: Base-Base interactions energy: -493.985 where: short stacking energy: -193.831 Base-Backbone interact. energy: -0.147 local terms energy: -223.155872 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -712.042623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.042623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.820768 (E_RNA) where: Base-Base interactions energy: -474.877 where: short stacking energy: -211.456 Base-Backbone interact. energy: 1.019 local terms energy: -240.962985 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -76.394 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -693.453630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.453630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.696010 (E_RNA) where: Base-Base interactions energy: -459.615 where: short stacking energy: -210.442 Base-Backbone interact. energy: -0.280 local terms energy: -234.800918 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -644.550041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.550041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.064162 (E_RNA) where: Base-Base interactions energy: -450.464 where: short stacking energy: -182.732 Base-Backbone interact. energy: -2.630 local terms energy: -193.970098 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -55.863 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -619.114427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.114427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.701105 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -178.886 Base-Backbone interact. energy: -0.648 local terms energy: -191.312993 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -604.881078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.881078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.424670 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -160.493 Base-Backbone interact. energy: -1.331 local terms energy: -201.129476 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -583.941216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.941216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027014 (E_RNA) where: Base-Base interactions energy: -407.814 where: short stacking energy: -159.714 Base-Backbone interact. energy: -1.357 local terms energy: -176.856082 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -536.738578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.738578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.408560 (E_RNA) where: Base-Base interactions energy: -365.802 where: short stacking energy: -139.383 Base-Backbone interact. energy: -0.851 local terms energy: -172.754708 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -527.004621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.004621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.037511 (E_RNA) where: Base-Base interactions energy: -357.939 where: short stacking energy: -139.572 Base-Backbone interact. energy: 0.569 local terms energy: -171.667184 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -752.156709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.156709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.773980 (E_RNA) where: Base-Base interactions energy: -514.082 where: short stacking energy: -202.796 Base-Backbone interact. energy: -0.892 local terms energy: -239.800232 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -702.655884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.655884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.600346 (E_RNA) where: Base-Base interactions energy: -497.599 where: short stacking energy: -200.487 Base-Backbone interact. energy: -0.332 local terms energy: -209.668948 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -713.449747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.449747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.036628 (E_RNA) where: Base-Base interactions energy: -488.207 where: short stacking energy: -206.093 Base-Backbone interact. energy: -0.599 local terms energy: -226.230501 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -667.582184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.582184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.142601 (E_RNA) where: Base-Base interactions energy: -455.614 where: short stacking energy: -196.175 Base-Backbone interact. energy: -1.871 local terms energy: -214.657100 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -657.564562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.564562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.556076 (E_RNA) where: Base-Base interactions energy: -467.888 where: short stacking energy: -189.945 Base-Backbone interact. energy: -1.801 local terms energy: -189.866684 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -627.374293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.374293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.700134 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -182.362 Base-Backbone interact. energy: 2.315 local terms energy: -196.758823 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 2.326 (S_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: 338 Temperature: 1.200000 Total energy: -606.619100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.619100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.063375 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -167.198 Base-Backbone interact. energy: 0.363 local terms energy: -200.658463 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -576.775959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.775959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.054354 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -156.699 Base-Backbone interact. energy: -1.772 local terms energy: -193.315793 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -512.694779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.694779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.659951 (E_RNA) where: Base-Base interactions energy: -348.544 where: short stacking energy: -147.431 Base-Backbone interact. energy: -0.704 local terms energy: -167.412231 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -537.552011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.552011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.989793 (E_RNA) where: Base-Base interactions energy: -370.055 where: short stacking energy: -147.916 Base-Backbone interact. energy: -0.280 local terms energy: -169.655003 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -768.305049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.305049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.162292 (E_RNA) where: Base-Base interactions energy: -523.368 where: short stacking energy: -212.506 Base-Backbone interact. energy: -1.068 local terms energy: -246.726202 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -745.181742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.181742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.748733 (E_RNA) where: Base-Base interactions energy: -497.222 where: short stacking energy: -229.407 Base-Backbone interact. energy: 3.470 local terms energy: -252.997454 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -68.591 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -691.070604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.070604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.368183 (E_RNA) where: Base-Base interactions energy: -468.935 where: short stacking energy: -182.047 Base-Backbone interact. energy: -0.865 local terms energy: -222.568210 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -661.966638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.966638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.056893 (E_RNA) where: Base-Base interactions energy: -458.029 where: short stacking energy: -198.937 Base-Backbone interact. energy: -1.582 local terms energy: -204.445951 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -656.352217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.352217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.707033 (E_RNA) where: Base-Base interactions energy: -445.202 where: short stacking energy: -193.213 Base-Backbone interact. energy: -1.369 local terms energy: -211.136037 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -659.072543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.072543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.463214 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -173.207 Base-Backbone interact. energy: 1.636 local terms energy: -222.822912 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -620.251374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.251374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.176091 (E_RNA) where: Base-Base interactions energy: -419.853 where: short stacking energy: -176.660 Base-Backbone interact. energy: -1.251 local terms energy: -202.072269 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -548.899575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771752 (E_RNA) where: Base-Base interactions energy: -383.398 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.632 local terms energy: -167.742620 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -529.123944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.123944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.985398 (E_RNA) where: Base-Base interactions energy: -359.086 where: short stacking energy: -157.153 Base-Backbone interact. energy: 0.105 local terms energy: -171.004613 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -524.813610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.813610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.609594 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -139.459 Base-Backbone interact. energy: 2.810 local terms energy: -161.857483 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. 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: -754.546694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.546694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.725503 (E_RNA) where: Base-Base interactions energy: -506.462 where: short stacking energy: -220.961 Base-Backbone interact. energy: -0.937 local terms energy: -250.326877 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -62.193 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -749.308442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.308442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.844991 (E_RNA) where: Base-Base interactions energy: -517.219 where: short stacking energy: -211.615 Base-Backbone interact. energy: -1.297 local terms energy: -233.328873 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -724.524102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.524102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.708721 (E_RNA) where: Base-Base interactions energy: -508.386 where: short stacking energy: -218.675 Base-Backbone interact. energy: -0.086 local terms energy: -218.236291 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -61.958 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -654.860222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.860222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.450749 (E_RNA) where: Base-Base interactions energy: -454.689 where: short stacking energy: -168.751 Base-Backbone interact. energy: 0.399 local terms energy: -204.161227 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -652.096667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.096667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.929496 (E_RNA) where: Base-Base interactions energy: -456.957 where: short stacking energy: -187.852 Base-Backbone interact. energy: -0.655 local terms energy: -197.318256 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -605.956313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.956313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.055478 (E_RNA) where: Base-Base interactions energy: -403.266 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.017 local terms energy: -204.773160 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -614.721531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.721531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.701727 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -167.897 Base-Backbone interact. energy: -1.242 local terms energy: -203.327043 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -610.332627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.332627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.742403 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.609 local terms energy: -204.584771 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -534.338194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.338194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.424812 (E_RNA) where: Base-Base interactions energy: -360.866 where: short stacking energy: -140.969 Base-Backbone interact. energy: -1.551 local terms energy: -177.008437 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -524.238083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.238083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.767925 (E_RNA) where: Base-Base interactions energy: -371.434 where: short stacking energy: -136.166 Base-Backbone interact. energy: 1.455 local terms energy: -159.788932 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -747.732374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.732374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.210325 (E_RNA) where: Base-Base interactions energy: -504.427 where: short stacking energy: -220.935 Base-Backbone interact. energy: 0.675 local terms energy: -245.458627 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -65.122 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -772.076772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.076772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.037601 (E_RNA) where: Base-Base interactions energy: -530.291 where: short stacking energy: -221.044 Base-Backbone interact. energy: -1.500 local terms energy: -242.247345 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -68.190 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -702.976710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.976710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.773108 (E_RNA) where: Base-Base interactions energy: -473.097 where: short stacking energy: -191.471 Base-Backbone interact. energy: -0.926 local terms energy: -230.750623 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -58.360 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -663.148910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.148910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.768320 (E_RNA) where: Base-Base interactions energy: -454.168 where: short stacking energy: -182.801 Base-Backbone interact. energy: 0.557 local terms energy: -212.156893 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -652.793645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.793645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.646017 (E_RNA) where: Base-Base interactions energy: -451.737 where: short stacking energy: -181.860 Base-Backbone interact. energy: 1.143 local terms energy: -205.052164 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -642.831557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.831557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.437948 (E_RNA) where: Base-Base interactions energy: -428.149 where: short stacking energy: -177.174 Base-Backbone interact. energy: -1.267 local terms energy: -216.022061 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -615.132851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.132851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.556610 (E_RNA) where: Base-Base interactions energy: -424.143 where: short stacking energy: -181.089 Base-Backbone interact. energy: -0.467 local terms energy: -191.946557 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -575.867241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.666538 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -153.962 Base-Backbone interact. energy: 0.318 local terms energy: -193.692635 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -544.781127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.781127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.495836 (E_RNA) where: Base-Base interactions energy: -356.024 where: short stacking energy: -144.383 Base-Backbone interact. energy: 2.374 local terms energy: -197.845852 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -532.778292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.778292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.402234 (E_RNA) where: Base-Base interactions energy: -373.372 where: short stacking energy: -136.008 Base-Backbone interact. energy: 1.801 local terms energy: -162.831225 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -749.741935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.741935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.613384 (E_RNA) where: Base-Base interactions energy: -506.963 where: short stacking energy: -227.833 Base-Backbone interact. energy: 0.152 local terms energy: -245.802326 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -71.370 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -760.389854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.389854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.378194 (E_RNA) where: Base-Base interactions energy: -518.411 where: short stacking energy: -212.159 Base-Backbone interact. energy: 0.688 local terms energy: -244.655973 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -690.568706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.568706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.169154 (E_RNA) where: Base-Base interactions energy: -458.061 where: short stacking energy: -199.351 Base-Backbone interact. energy: -0.858 local terms energy: -233.249480 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -688.175149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.175149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.181867 (E_RNA) where: Base-Base interactions energy: -477.560 where: short stacking energy: -202.207 Base-Backbone interact. energy: 0.451 local terms energy: -213.072286 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -653.176683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.176683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.791527 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -175.557 Base-Backbone interact. energy: -0.879 local terms energy: -210.326031 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -611.005684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.005684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.438865 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -180.880 Base-Backbone interact. energy: -1.271 local terms energy: -193.492801 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -576.144201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.144201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975587 (E_RNA) where: Base-Base interactions energy: -381.413 where: short stacking energy: -160.339 Base-Backbone interact. energy: -1.227 local terms energy: -195.336302 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -566.503616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.464025 (E_RNA) where: Base-Base interactions energy: -363.241 where: short stacking energy: -149.166 Base-Backbone interact. energy: 1.291 local terms energy: -206.513827 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -526.229259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.229259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.259821 (E_RNA) where: Base-Base interactions energy: -371.567 where: short stacking energy: -142.885 Base-Backbone interact. energy: -1.590 local terms energy: -155.103298 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -518.809386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.809386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098364 (E_RNA) where: Base-Base interactions energy: -359.464 where: short stacking energy: -145.671 Base-Backbone interact. energy: -1.392 local terms energy: -161.242088 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -733.544045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.544045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.232230 (E_RNA) where: Base-Base interactions energy: -501.345 where: short stacking energy: -222.232 Base-Backbone interact. energy: -0.772 local terms energy: -233.115618 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -750.992900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.992900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.539492 (E_RNA) where: Base-Base interactions energy: -518.862 where: short stacking energy: -217.109 Base-Backbone interact. energy: -0.861 local terms energy: -233.816544 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -59.635 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -681.134487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.134487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.165434 (E_RNA) where: Base-Base interactions energy: -466.444 where: short stacking energy: -203.571 Base-Backbone interact. energy: -1.652 local terms energy: -215.069023 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -673.623026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.623026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.738990 (E_RNA) where: Base-Base interactions energy: -460.758 where: short stacking energy: -185.686 Base-Backbone interact. energy: 1.903 local terms energy: -215.884929 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -54.409 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -647.131449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.131449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.226052 (E_RNA) where: Base-Base interactions energy: -449.447 where: short stacking energy: -187.396 Base-Backbone interact. energy: 0.104 local terms energy: -199.882832 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -637.352962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.352962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.023299 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -179.772 Base-Backbone interact. energy: -0.616 local terms energy: -211.178905 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -573.815964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.815964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.970096 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.464 local terms energy: -179.707756 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -580.098009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.098009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.456767 (E_RNA) where: Base-Base interactions energy: -382.846 where: short stacking energy: -149.739 Base-Backbone interact. energy: -1.035 local terms energy: -198.575684 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -549.542837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.542837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.105328 (E_RNA) where: Base-Base interactions energy: -385.039 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.952 local terms energy: -168.113969 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -533.695460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.695460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.121527 (E_RNA) where: Base-Base interactions energy: -363.156 where: short stacking energy: -145.650 Base-Backbone interact. energy: 0.213 local terms energy: -174.178165 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -757.757644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.757644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.599483 (E_RNA) where: Base-Base interactions energy: -536.300 where: short stacking energy: -230.324 Base-Backbone interact. energy: -0.196 local terms energy: -223.103568 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -41.231 tors. eta vs tors. theta energy: -63.083 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -735.692678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.692678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.405138 (E_RNA) where: Base-Base interactions energy: -495.036 where: short stacking energy: -217.047 Base-Backbone interact. energy: -0.952 local terms energy: -242.417149 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -672.973188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.973188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.553207 (E_RNA) where: Base-Base interactions energy: -462.434 where: short stacking energy: -198.415 Base-Backbone interact. energy: -2.779 local terms energy: -210.340308 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -59.334 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -665.165707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.165707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.406720 (E_RNA) where: Base-Base interactions energy: -450.864 where: short stacking energy: -186.378 Base-Backbone interact. energy: -1.600 local terms energy: -214.942046 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -649.726842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.726842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.170857 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -177.787 Base-Backbone interact. energy: -0.752 local terms energy: -229.992358 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -612.479255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.479255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.307943 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -164.128 Base-Backbone interact. energy: -1.782 local terms energy: -206.831390 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -571.213419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.503424 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.489 local terms energy: -178.494575 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -567.219830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.746240 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.554 local terms energy: -200.115135 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -554.909482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.909482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063599 (E_RNA) where: Base-Base interactions energy: -374.476 where: short stacking energy: -150.608 Base-Backbone interact. energy: -1.728 local terms energy: -182.859361 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -562.329230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.329230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.116840 (E_RNA) where: Base-Base interactions energy: -382.788 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.297 local terms energy: -181.032277 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -761.732623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.732623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.983643 (E_RNA) where: Base-Base interactions energy: -520.927 where: short stacking energy: -215.355 Base-Backbone interact. energy: 0.982 local terms energy: -243.038242 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -694.783590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.783590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.208762 (E_RNA) where: Base-Base interactions energy: -475.768 where: short stacking energy: -205.599 Base-Backbone interact. energy: -0.559 local terms energy: -219.881106 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -709.078784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.078784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.990075 (E_RNA) where: Base-Base interactions energy: -477.935 where: short stacking energy: -218.246 Base-Backbone interact. energy: -0.201 local terms energy: -233.854055 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -671.444522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.444522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.895595 (E_RNA) where: Base-Base interactions energy: -460.259 where: short stacking energy: -189.389 Base-Backbone interact. energy: -1.278 local terms energy: -212.358021 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -56.771 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -648.764461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.764461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.589083 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -188.564 Base-Backbone interact. energy: -0.413 local terms energy: -210.661782 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -642.118327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.118327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.680950 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.236 local terms energy: -203.014949 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -619.303123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.303123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.679281 (E_RNA) where: Base-Base interactions energy: -411.234 where: short stacking energy: -178.165 Base-Backbone interact. energy: -1.590 local terms energy: -208.854935 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -567.088256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.088256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.331964 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.380 local terms energy: -184.269442 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -557.668682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.668682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155639 (E_RNA) where: Base-Base interactions energy: -394.245 where: short stacking energy: -136.205 Base-Backbone interact. energy: -1.125 local terms energy: -163.785567 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -524.093611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.093611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325095 (E_RNA) where: Base-Base interactions energy: -369.771 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.892 local terms energy: -156.661845 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -767.260952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.260952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.003909 (E_RNA) where: Base-Base interactions energy: -529.199 where: short stacking energy: -221.648 Base-Backbone interact. energy: -1.182 local terms energy: -238.622500 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -61.380 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -683.717779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.717779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.032714 (E_RNA) where: Base-Base interactions energy: -472.863 where: short stacking energy: -206.320 Base-Backbone interact. energy: -0.331 local terms energy: -213.838214 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -716.326924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.326924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.502953 (E_RNA) where: Base-Base interactions energy: -486.194 where: short stacking energy: -220.201 Base-Backbone interact. energy: -1.072 local terms energy: -231.236656 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -665.235607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.235607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.564237 (E_RNA) where: Base-Base interactions energy: -458.948 where: short stacking energy: -186.130 Base-Backbone interact. energy: -1.637 local terms energy: -206.979203 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -651.070270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.070270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.794981 (E_RNA) where: Base-Base interactions energy: -460.538 where: short stacking energy: -189.825 Base-Backbone interact. energy: -0.887 local terms energy: -193.370339 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -618.225713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.225713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.023050 (E_RNA) where: Base-Base interactions energy: -421.183 where: short stacking energy: -180.195 Base-Backbone interact. energy: -0.919 local terms energy: -198.921326 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -586.946481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.121418 (E_RNA) where: Base-Base interactions energy: -405.179 where: short stacking energy: -175.355 Base-Backbone interact. energy: 0.400 local terms energy: -185.342735 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -580.161527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.161527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213282 (E_RNA) where: Base-Base interactions energy: -380.748 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.982 local terms energy: -199.482951 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -540.197762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.197762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.744738 (E_RNA) where: Base-Base interactions energy: -368.230 where: short stacking energy: -154.483 Base-Backbone interact. energy: 0.552 local terms energy: -175.067144 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -525.356590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.356590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.864791 (E_RNA) where: Base-Base interactions energy: -355.987 where: short stacking energy: -134.610 Base-Backbone interact. energy: -0.056 local terms energy: -171.822061 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -749.701255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.701255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.864464 (E_RNA) where: Base-Base interactions energy: -509.420 where: short stacking energy: -206.126 Base-Backbone interact. energy: 1.496 local terms energy: -243.941016 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -745.478459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.478459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.426698 (E_RNA) where: Base-Base interactions energy: -509.865 where: short stacking energy: -211.114 Base-Backbone interact. energy: 1.388 local terms energy: -238.949299 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -66.713 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -705.067991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.067991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.033147 (E_RNA) where: Base-Base interactions energy: -483.286 where: short stacking energy: -212.126 Base-Backbone interact. energy: 0.258 local terms energy: -225.004630 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -65.278 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -657.158567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.158567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.628928 (E_RNA) where: Base-Base interactions energy: -460.773 where: short stacking energy: -183.811 Base-Backbone interact. energy: -0.749 local terms energy: -198.106881 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -647.213168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.213168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.848778 (E_RNA) where: Base-Base interactions energy: -446.048 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.289 local terms energy: -202.511307 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -630.073788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.073788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.684998 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -176.018 Base-Backbone interact. energy: -1.606 local terms energy: -215.666978 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -606.502070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.502070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.300490 (E_RNA) where: Base-Base interactions energy: -414.800 where: short stacking energy: -170.833 Base-Backbone interact. energy: 0.084 local terms energy: -194.584550 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -583.373991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.373991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.084217 (E_RNA) where: Base-Base interactions energy: -387.600 where: short stacking energy: -166.093 Base-Backbone interact. energy: 0.564 local terms energy: -199.048361 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -534.163802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.163802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.636446 (E_RNA) where: Base-Base interactions energy: -362.190 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.945 local terms energy: -172.501729 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -509.217875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.217875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.134247 (E_RNA) where: Base-Base interactions energy: -341.500 where: short stacking energy: -134.312 Base-Backbone interact. energy: 6.594 local terms energy: -179.227343 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -779.031413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.031413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.547953 (E_RNA) where: Base-Base interactions energy: -539.545 where: short stacking energy: -216.284 Base-Backbone interact. energy: -1.543 local terms energy: -240.460474 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -707.736613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.736613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.646116 (E_RNA) where: Base-Base interactions energy: -483.741 where: short stacking energy: -206.102 Base-Backbone interact. energy: -2.603 local terms energy: -224.302279 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -59.175 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -700.930735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.930735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.222901 (E_RNA) where: Base-Base interactions energy: -486.643 where: short stacking energy: -195.259 Base-Backbone interact. energy: -0.674 local terms energy: -215.905442 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -56.014 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -678.860389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.860389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.436633 (E_RNA) where: Base-Base interactions energy: -463.404 where: short stacking energy: -205.830 Base-Backbone interact. energy: -0.030 local terms energy: -217.002438 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -639.666718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.666718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.840813 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -188.717 Base-Backbone interact. energy: -1.083 local terms energy: -204.479387 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -619.360850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.360850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.223536 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -181.603 Base-Backbone interact. energy: -1.556 local terms energy: -206.032123 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -612.257067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.257067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.061525 (E_RNA) where: Base-Base interactions energy: -409.593 where: short stacking energy: -174.732 Base-Backbone interact. energy: -1.333 local terms energy: -206.135342 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -566.091793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.091793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.042332 (E_RNA) where: Base-Base interactions energy: -385.979 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.541 local terms energy: -181.522454 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -539.480180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.480180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.789314 (E_RNA) where: Base-Base interactions energy: -376.931 where: short stacking energy: -153.497 Base-Backbone interact. energy: 0.014 local terms energy: -163.872623 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -528.408823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.408823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.205945 (E_RNA) where: Base-Base interactions energy: -352.541 where: short stacking energy: -141.123 Base-Backbone interact. energy: 2.822 local terms energy: -180.486897 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -765.147533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.147533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.570710 (E_RNA) where: Base-Base interactions energy: -519.867 where: short stacking energy: -200.041 Base-Backbone interact. energy: -0.043 local terms energy: -247.660277 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -753.855685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.855685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.790260 (E_RNA) where: Base-Base interactions energy: -498.194 where: short stacking energy: -204.476 Base-Backbone interact. energy: -1.975 local terms energy: -255.621677 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -65.585 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -696.268977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.268977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.864257 (E_RNA) where: Base-Base interactions energy: -478.641 where: short stacking energy: -201.300 Base-Backbone interact. energy: 2.025 local terms energy: -222.248414 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -58.333 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -682.090590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.090590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.094011 (E_RNA) where: Base-Base interactions energy: -478.691 where: short stacking energy: -179.883 Base-Backbone interact. energy: 2.438 local terms energy: -207.841921 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -664.997665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.997665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.599001 (E_RNA) where: Base-Base interactions energy: -454.198 where: short stacking energy: -202.819 Base-Backbone interact. energy: -0.642 local terms energy: -212.759342 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -625.364936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.364936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.336830 (E_RNA) where: Base-Base interactions energy: -429.164 where: short stacking energy: -175.942 Base-Backbone interact. energy: 1.126 local terms energy: -199.298415 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -614.625779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.625779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.132404 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -171.580 Base-Backbone interact. energy: 1.534 local terms energy: -192.717218 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 2.507 (S_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: 349 Temperature: 1.250000 Total energy: -582.773190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.773190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302401 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -174.591 Base-Backbone interact. energy: -1.380 local terms energy: -169.710945 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 3.529 (S_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: -560.622077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.622077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.832993 (E_RNA) where: Base-Base interactions energy: -374.833 where: short stacking energy: -173.393 Base-Backbone interact. energy: 1.607 local terms energy: -189.606291 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -526.767234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.767234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.576762 (E_RNA) where: Base-Base interactions energy: -370.729 where: short stacking energy: -140.597 Base-Backbone interact. energy: -1.290 local terms energy: -157.557323 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -759.153536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.153536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.593729 (E_RNA) where: Base-Base interactions energy: -508.537 where: short stacking energy: -212.520 Base-Backbone interact. energy: -1.700 local terms energy: -251.356302 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -755.874165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.874165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.193543 (E_RNA) where: Base-Base interactions energy: -520.658 where: short stacking energy: -208.547 Base-Backbone interact. energy: -1.086 local terms energy: -236.449750 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -701.622211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.622211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.707329 (E_RNA) where: Base-Base interactions energy: -478.837 where: short stacking energy: -200.853 Base-Backbone interact. energy: -0.353 local terms energy: -224.517253 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -703.015871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.015871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.782827 (E_RNA) where: Base-Base interactions energy: -479.404 where: short stacking energy: -202.489 Base-Backbone interact. energy: -1.045 local terms energy: -224.333641 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -56.198 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -652.069368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.069368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.033526 (E_RNA) where: Base-Base interactions energy: -444.784 where: short stacking energy: -181.709 Base-Backbone interact. energy: -1.610 local terms energy: -207.638950 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 1.964 (S_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: 350 Temperature: 1.150000 Total energy: -634.088134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.088134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.339089 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -175.970 Base-Backbone interact. energy: 1.623 local terms energy: -206.073236 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -592.197201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.197201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.825965 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -180.894 Base-Backbone interact. energy: -1.355 local terms energy: -193.000690 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -587.207129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.207129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.267692 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -182.193 Base-Backbone interact. energy: -1.151 local terms energy: -178.424013 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -536.373406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.373406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.064732 (E_RNA) where: Base-Base interactions energy: -358.443 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.355 local terms energy: -178.267302 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -514.063397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.063397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.419452 (E_RNA) where: Base-Base interactions energy: -353.304 where: short stacking energy: -141.832 Base-Backbone interact. energy: -1.189 local terms energy: -161.927290 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -752.688970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.688970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.762371 (E_RNA) where: Base-Base interactions energy: -495.471 where: short stacking energy: -211.335 Base-Backbone interact. energy: -1.139 local terms energy: -258.152474 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -768.278037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.278037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.376935 (E_RNA) where: Base-Base interactions energy: -532.790 where: short stacking energy: -214.415 Base-Backbone interact. energy: -1.638 local terms energy: -234.948470 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -701.391503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.391503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.993923 (E_RNA) where: Base-Base interactions energy: -490.546 where: short stacking energy: -202.793 Base-Backbone interact. energy: 3.539 local terms energy: -215.986888 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -700.054380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.054380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.436544 (E_RNA) where: Base-Base interactions energy: -488.806 where: short stacking energy: -192.250 Base-Backbone interact. energy: -0.723 local terms energy: -212.907801 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -54.910 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -662.802120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.802120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.359040 (E_RNA) where: Base-Base interactions energy: -451.990 where: short stacking energy: -192.567 Base-Backbone interact. energy: -0.383 local terms energy: -211.986522 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -646.640236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.640236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.782298 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -194.203 Base-Backbone interact. energy: 0.598 local terms energy: -212.465648 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -55.006 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -595.047509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596990 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.566 local terms energy: -188.289013 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -569.909203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.909203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990284 (E_RNA) where: Base-Base interactions energy: -378.846 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.075 local terms energy: -194.069092 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -531.279349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.279349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.265369 (E_RNA) where: Base-Base interactions energy: -358.346 where: short stacking energy: -140.589 Base-Backbone interact. energy: -0.179 local terms energy: -174.739695 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -536.265898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.265898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.278916 (E_RNA) where: Base-Base interactions energy: -357.225 where: short stacking energy: -148.678 Base-Backbone interact. energy: -1.061 local terms energy: -180.992934 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -783.075320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.075320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.417818 (E_RNA) where: Base-Base interactions energy: -535.541 where: short stacking energy: -209.299 Base-Backbone interact. energy: 0.375 local terms energy: -250.251583 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -66.853 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. 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: -711.132433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.132433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.071895 (E_RNA) where: Base-Base interactions energy: -485.732 where: short stacking energy: -180.001 Base-Backbone interact. energy: -0.989 local terms energy: -226.350860 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -679.631705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.631705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.822975 (E_RNA) where: Base-Base interactions energy: -467.357 where: short stacking energy: -193.437 Base-Backbone interact. energy: -0.996 local terms energy: -213.470744 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -705.554422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.554422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.238228 (E_RNA) where: Base-Base interactions energy: -478.902 where: short stacking energy: -195.292 Base-Backbone interact. energy: 0.333 local terms energy: -229.668825 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -655.251336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.251336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.447584 (E_RNA) where: Base-Base interactions energy: -452.582 where: short stacking energy: -192.826 Base-Backbone interact. energy: -0.599 local terms energy: -204.267076 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -646.910776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.910776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.977992 (E_RNA) where: Base-Base interactions energy: -436.831 where: short stacking energy: -198.562 Base-Backbone interact. energy: 1.122 local terms energy: -213.269043 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -593.131614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.131614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.896830 (E_RNA) where: Base-Base interactions energy: -395.071 where: short stacking energy: -176.557 Base-Backbone interact. energy: -0.500 local terms energy: -199.326004 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -568.937394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.937394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.968731 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.688 local terms energy: -162.068949 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -567.153283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.153283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.293833 (E_RNA) where: Base-Base interactions energy: -385.787 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.957 local terms energy: -182.549457 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -488.976276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.976276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.553935 (E_RNA) where: Base-Base interactions energy: -345.319 where: short stacking energy: -125.923 Base-Backbone interact. energy: 3.203 local terms energy: -152.437091 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -767.594946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.594946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.722360 (E_RNA) where: Base-Base interactions energy: -524.584 where: short stacking energy: -205.213 Base-Backbone interact. energy: -0.470 local terms energy: -244.669112 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -60.362 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -732.971063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.971063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.442876 (E_RNA) where: Base-Base interactions energy: -481.664 where: short stacking energy: -212.463 Base-Backbone interact. energy: -0.820 local terms energy: -252.958474 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -70.032 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -683.362010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.362010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.023506 (E_RNA) where: Base-Base interactions energy: -468.093 where: short stacking energy: -191.080 Base-Backbone interact. energy: 0.398 local terms energy: -217.328728 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -57.176 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -712.603416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.603416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.301321 (E_RNA) where: Base-Base interactions energy: -490.357 where: short stacking energy: -205.567 Base-Backbone interact. energy: -0.446 local terms energy: -225.498620 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -672.926737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.926737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.386059 (E_RNA) where: Base-Base interactions energy: -455.348 where: short stacking energy: -202.580 Base-Backbone interact. energy: -0.641 local terms energy: -219.396615 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -631.801601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.801601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.205749 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -174.250 Base-Backbone interact. energy: -1.882 local terms energy: -223.093978 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -607.906449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.906449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191806 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.806 local terms energy: -203.459570 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -578.380793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.521937 (E_RNA) where: Base-Base interactions energy: -392.415 where: short stacking energy: -165.002 Base-Backbone interact. energy: 0.460 local terms energy: -188.567321 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -553.685129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.685129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.364765 (E_RNA) where: Base-Base interactions energy: -380.007 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.708 local terms energy: -175.650052 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. 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: -491.908145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.908145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.027293 (E_RNA) where: Base-Base interactions energy: -342.114 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.086 local terms energy: -156.827570 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -738.892543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.892543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.879148 (E_RNA) where: Base-Base interactions energy: -491.237 where: short stacking energy: -208.344 Base-Backbone interact. energy: -0.503 local terms energy: -249.138829 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -67.566 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -760.086565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.086565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.581452 (E_RNA) where: Base-Base interactions energy: -520.675 where: short stacking energy: -209.793 Base-Backbone interact. energy: -2.386 local terms energy: -239.520547 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -66.428 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -703.083246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.083246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.643424 (E_RNA) where: Base-Base interactions energy: -479.087 where: short stacking energy: -210.991 Base-Backbone interact. energy: -0.578 local terms energy: -227.978327 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -681.116908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.116908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.739383 (E_RNA) where: Base-Base interactions energy: -467.645 where: short stacking energy: -201.356 Base-Backbone interact. energy: -1.569 local terms energy: -213.525967 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -53.665 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -678.091179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.091179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.024739 (E_RNA) where: Base-Base interactions energy: -472.607 where: short stacking energy: -190.342 Base-Backbone interact. energy: 0.065 local terms energy: -207.482955 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -632.817611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.817611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.641815 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -178.143 Base-Backbone interact. energy: -0.751 local terms energy: -208.579783 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -640.137253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.137253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.175096 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -191.432 Base-Backbone interact. energy: 5.163 local terms energy: -214.687655 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -567.813160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.813160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.433174 (E_RNA) where: Base-Base interactions energy: -379.361 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.941 local terms energy: -190.130686 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -551.255697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.255697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.680099 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.393 local terms energy: -165.696088 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -482.785770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.785770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.525303 (E_RNA) where: Base-Base interactions energy: -329.743 where: short stacking energy: -118.243 Base-Backbone interact. energy: 3.158 local terms energy: -160.940294 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -749.557762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.557762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.969867 (E_RNA) where: Base-Base interactions energy: -511.085 where: short stacking energy: -210.425 Base-Backbone interact. energy: -1.465 local terms energy: -238.420000 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -66.328 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -761.164722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.164722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.139601 (E_RNA) where: Base-Base interactions energy: -530.251 where: short stacking energy: -209.357 Base-Backbone interact. energy: -2.149 local terms energy: -231.740252 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -701.535052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.535052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.263925 (E_RNA) where: Base-Base interactions energy: -473.970 where: short stacking energy: -186.414 Base-Backbone interact. energy: 0.832 local terms energy: -232.126290 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -659.347598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.347598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.714042 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -190.804 Base-Backbone interact. energy: -0.873 local terms energy: -225.003619 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -661.810356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.810356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.341009 (E_RNA) where: Base-Base interactions energy: -458.018 where: short stacking energy: -190.938 Base-Backbone interact. energy: 2.640 local terms energy: -207.962721 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -60.394 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -614.733896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.733896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.730306 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -176.311 Base-Backbone interact. energy: 0.324 local terms energy: -188.505898 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -612.576190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.576190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.992475 (E_RNA) where: Base-Base interactions energy: -413.883 where: short stacking energy: -186.316 Base-Backbone interact. energy: -0.486 local terms energy: -200.624006 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -564.404842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.404842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.613399 (E_RNA) where: Base-Base interactions energy: -389.564 where: short stacking energy: -155.920 Base-Backbone interact. energy: -1.358 local terms energy: -176.692017 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -531.566313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.566313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.884885 (E_RNA) where: Base-Base interactions energy: -361.224 where: short stacking energy: -137.642 Base-Backbone interact. energy: -1.543 local terms energy: -171.118605 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -487.312929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.312929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.982180 (E_RNA) where: Base-Base interactions energy: -339.872 where: short stacking energy: -131.521 Base-Backbone interact. energy: -1.191 local terms energy: -147.919284 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -748.103426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.103426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.774547 (E_RNA) where: Base-Base interactions energy: -512.996 where: short stacking energy: -215.595 Base-Backbone interact. energy: -0.517 local terms energy: -236.261120 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -753.822297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.822297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.734114 (E_RNA) where: Base-Base interactions energy: -527.324 where: short stacking energy: -199.947 Base-Backbone interact. energy: -1.230 local terms energy: -227.179736 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -706.770786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.770786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.956569 (E_RNA) where: Base-Base interactions energy: -475.660 where: short stacking energy: -203.967 Base-Backbone interact. energy: -2.250 local terms energy: -232.046759 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -58.561 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -649.386594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.386594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.350383 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -186.081 Base-Backbone interact. energy: -0.010 local terms energy: -215.163714 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 1.964 (S_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: -640.952306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.952306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.298738 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -194.720 Base-Backbone interact. energy: -0.428 local terms energy: -213.519657 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -628.145670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.145670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.187732 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -170.940 Base-Backbone interact. energy: -2.188 local terms energy: -207.404683 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -596.186941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.186941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.199929 (E_RNA) where: Base-Base interactions energy: -401.713 where: short stacking energy: -163.711 Base-Backbone interact. energy: 1.467 local terms energy: -197.954111 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -544.331220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.331220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177840 (E_RNA) where: Base-Base interactions energy: -382.574 where: short stacking energy: -137.657 Base-Backbone interact. energy: 1.060 local terms energy: -166.663473 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -507.421696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.421696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.457064 (E_RNA) where: Base-Base interactions energy: -341.857 where: short stacking energy: -141.059 Base-Backbone interact. energy: 0.020 local terms energy: -169.620129 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -475.156469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.156469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062840 (E_RNA) where: Base-Base interactions energy: -312.616 where: short stacking energy: -128.515 Base-Backbone interact. energy: 0.132 local terms energy: -165.578765 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -758.191554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.191554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.008999 (E_RNA) where: Base-Base interactions energy: -517.980 where: short stacking energy: -214.946 Base-Backbone interact. energy: -1.422 local terms energy: -241.607347 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -66.618 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -750.534566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.534566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.529680 (E_RNA) where: Base-Base interactions energy: -517.444 where: short stacking energy: -201.576 Base-Backbone interact. energy: -1.917 local terms energy: -233.169172 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -719.857865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.857865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.405143 (E_RNA) where: Base-Base interactions energy: -492.055 where: short stacking energy: -197.959 Base-Backbone interact. energy: -0.864 local terms energy: -231.485811 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -56.919 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -653.963467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.963467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.027491 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -186.285 Base-Backbone interact. energy: -0.651 local terms energy: -222.511627 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -646.107128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.107128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.123631 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -176.633 Base-Backbone interact. energy: -0.958 local terms energy: -214.911378 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -632.405591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.405591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.130408 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -184.862 Base-Backbone interact. energy: 1.929 local terms energy: -212.066447 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -587.124846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.997713 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -167.902 Base-Backbone interact. energy: -1.825 local terms energy: -186.219494 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -531.913924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.913924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.034592 (E_RNA) where: Base-Base interactions energy: -358.953 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.514 local terms energy: -180.567677 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -554.730053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.730053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712593 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -161.099 Base-Backbone interact. energy: 0.630 local terms energy: -173.901934 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -481.767599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.767599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.259216 (E_RNA) where: Base-Base interactions energy: -335.652 where: short stacking energy: -135.332 Base-Backbone interact. energy: -1.417 local terms energy: -146.189920 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -775.332963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.332963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.571955 (E_RNA) where: Base-Base interactions energy: -530.325 where: short stacking energy: -221.041 Base-Backbone interact. energy: -1.260 local terms energy: -245.987378 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. 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: -729.095515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.095515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.629341 (E_RNA) where: Base-Base interactions energy: -487.799 where: short stacking energy: -206.676 Base-Backbone interact. energy: -1.035 local terms energy: -242.794363 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -688.683816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.683816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.253226 (E_RNA) where: Base-Base interactions energy: -474.176 where: short stacking energy: -189.641 Base-Backbone interact. energy: -0.062 local terms energy: -218.014852 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -643.184380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.184380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.827371 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -194.331 Base-Backbone interact. energy: 0.027 local terms energy: -218.450191 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -675.444034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.444034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.777402 (E_RNA) where: Base-Base interactions energy: -448.932 where: short stacking energy: -190.241 Base-Backbone interact. energy: -0.122 local terms energy: -227.723859 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -58.464 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -637.268399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.268399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.005039 (E_RNA) where: Base-Base interactions energy: -424.636 where: short stacking energy: -191.087 Base-Backbone interact. energy: 0.748 local terms energy: -215.116426 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -600.648046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.108173 (E_RNA) where: Base-Base interactions energy: -429.223 where: short stacking energy: -163.890 Base-Backbone interact. energy: 0.085 local terms energy: -172.970272 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -562.924721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.924721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.826898 (E_RNA) where: Base-Base interactions energy: -397.241 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.693 local terms energy: -166.892623 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -511.416080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.416080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.130554 (E_RNA) where: Base-Base interactions energy: -361.869 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.649 local terms energy: -151.612494 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -488.488499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.488499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.951396 (E_RNA) where: Base-Base interactions energy: -336.219 where: short stacking energy: -137.406 Base-Backbone interact. energy: 2.014 local terms energy: -164.747029 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -757.972898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.972898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.304866 (E_RNA) where: Base-Base interactions energy: -524.636 where: short stacking energy: -223.628 Base-Backbone interact. energy: 0.087 local terms energy: -235.756052 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -63.203 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -714.489693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.489693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.631164 (E_RNA) where: Base-Base interactions energy: -488.163 where: short stacking energy: -185.443 Base-Backbone interact. energy: -0.644 local terms energy: -230.823862 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -697.903430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.903430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.522672 (E_RNA) where: Base-Base interactions energy: -465.166 where: short stacking energy: -193.455 Base-Backbone interact. energy: -0.488 local terms energy: -233.869204 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -59.417 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -681.581342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.581342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.306613 (E_RNA) where: Base-Base interactions energy: -468.631 where: short stacking energy: -184.024 Base-Backbone interact. energy: -0.921 local terms energy: -214.754899 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -659.731971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.731971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.775875 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -192.696 Base-Backbone interact. energy: 0.199 local terms energy: -228.521123 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -55.205 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -623.276126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.276126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.421917 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -188.463 Base-Backbone interact. energy: 2.163 local terms energy: -192.597992 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -609.083365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.083365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.783796 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -181.627 Base-Backbone interact. energy: 2.417 local terms energy: -190.202193 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -565.501846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.121971 (E_RNA) where: Base-Base interactions energy: -374.980 where: short stacking energy: -143.439 Base-Backbone interact. energy: 0.103 local terms energy: -194.245518 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -551.364654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.364654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.643416 (E_RNA) where: Base-Base interactions energy: -373.955 where: short stacking energy: -152.643 Base-Backbone interact. energy: 3.278 local terms energy: -183.966194 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -509.455106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.455106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.274971 (E_RNA) where: Base-Base interactions energy: -343.973 where: short stacking energy: -146.194 Base-Backbone interact. energy: 2.077 local terms energy: -174.379389 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -779.064512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.064512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.600121 (E_RNA) where: Base-Base interactions energy: -538.788 where: short stacking energy: -214.143 Base-Backbone interact. energy: -1.270 local terms energy: -240.542201 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -69.243 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -725.096442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.096442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.126247 (E_RNA) where: Base-Base interactions energy: -501.799 where: short stacking energy: -197.178 Base-Backbone interact. energy: -1.222 local terms energy: -224.105246 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -53.476 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -696.166874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.166874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.943240 (E_RNA) where: Base-Base interactions energy: -464.892 where: short stacking energy: -199.950 Base-Backbone interact. energy: -1.533 local terms energy: -231.517960 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -688.053802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.053802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.352511 (E_RNA) where: Base-Base interactions energy: -458.880 where: short stacking energy: -190.769 Base-Backbone interact. energy: -1.616 local terms energy: -229.856756 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -623.506148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.506148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.760109 (E_RNA) where: Base-Base interactions energy: -412.774 where: short stacking energy: -175.211 Base-Backbone interact. energy: -0.599 local terms energy: -211.386839 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -651.281787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.281787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.149233 (E_RNA) where: Base-Base interactions energy: -446.540 where: short stacking energy: -186.354 Base-Backbone interact. energy: 1.827 local terms energy: -210.435504 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -620.701475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.701475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.509884 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -179.757 Base-Backbone interact. energy: 0.848 local terms energy: -191.012774 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -582.780415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.780415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.588598 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.314 local terms energy: -187.008236 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -572.454216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.454216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991394 (E_RNA) where: Base-Base interactions energy: -385.589 where: short stacking energy: -160.742 Base-Backbone interact. energy: 0.317 local terms energy: -189.719638 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -508.374555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.374555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.234245 (E_RNA) where: Base-Base interactions energy: -351.403 where: short stacking energy: -138.387 Base-Backbone interact. energy: 1.408 local terms energy: -162.239410 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -769.500631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.500631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.269661 (E_RNA) where: Base-Base interactions energy: -522.292 where: short stacking energy: -206.715 Base-Backbone interact. energy: -0.615 local terms energy: -248.362685 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -696.572015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.572015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.342903 (E_RNA) where: Base-Base interactions energy: -480.877 where: short stacking energy: -205.798 Base-Backbone interact. energy: -1.752 local terms energy: -215.713253 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -710.528889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.528889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.993175 (E_RNA) where: Base-Base interactions energy: -481.354 where: short stacking energy: -209.498 Base-Backbone interact. energy: -0.316 local terms energy: -230.324069 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -697.067992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.067992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.097964 (E_RNA) where: Base-Base interactions energy: -463.614 where: short stacking energy: -189.119 Base-Backbone interact. energy: -1.980 local terms energy: -233.503229 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -654.775574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.775574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.012166 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -196.322 Base-Backbone interact. energy: 0.967 local terms energy: -215.432311 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -54.012 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -643.336402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.336402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.535394 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -193.383 Base-Backbone interact. energy: 0.126 local terms energy: -207.511209 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -599.134949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.134949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.869292 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -181.328 Base-Backbone interact. energy: 4.089 local terms energy: -186.304182 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -592.057878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.057878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550834 (E_RNA) where: Base-Base interactions energy: -395.852 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.453 local terms energy: -198.245409 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -490.095832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.095832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.431893 (E_RNA) where: Base-Base interactions energy: -341.505 where: short stacking energy: -147.262 Base-Backbone interact. energy: -1.276 local terms energy: -150.651204 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -510.882075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.882075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.484768 (E_RNA) where: Base-Base interactions energy: -343.100 where: short stacking energy: -141.960 Base-Backbone interact. energy: -1.127 local terms energy: -168.257752 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -774.803352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.803352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.530007 (E_RNA) where: Base-Base interactions energy: -540.516 where: short stacking energy: -214.765 Base-Backbone interact. energy: 0.275 local terms energy: -236.289880 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -705.388016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.388016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.815947 (E_RNA) where: Base-Base interactions energy: -477.681 where: short stacking energy: -200.778 Base-Backbone interact. energy: 1.581 local terms energy: -231.716355 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -703.454499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.454499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.980125 (E_RNA) where: Base-Base interactions energy: -473.243 where: short stacking energy: -190.589 Base-Backbone interact. energy: -1.403 local terms energy: -230.333987 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -689.643555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.643555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.600553 (E_RNA) where: Base-Base interactions energy: -485.998 where: short stacking energy: -201.102 Base-Backbone interact. energy: -1.087 local terms energy: -204.515772 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -653.860770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.860770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.489920 (E_RNA) where: Base-Base interactions energy: -438.678 where: short stacking energy: -189.465 Base-Backbone interact. energy: -0.188 local terms energy: -217.623936 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -629.195140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.195140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.455818 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -175.421 Base-Backbone interact. energy: 1.853 local terms energy: -197.244076 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -641.066598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.066598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.965501 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.450 local terms energy: -205.073064 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -575.672237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.484457 (E_RNA) where: Base-Base interactions energy: -413.213 where: short stacking energy: -168.757 Base-Backbone interact. energy: -1.097 local terms energy: -163.174024 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -523.783018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.783018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.164904 (E_RNA) where: Base-Base interactions energy: -373.001 where: short stacking energy: -139.483 Base-Backbone interact. energy: -0.321 local terms energy: -152.842195 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -457.706235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.706235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.148107 (E_RNA) where: Base-Base interactions energy: -315.056 where: short stacking energy: -120.174 Base-Backbone interact. energy: -0.984 local terms energy: -147.107931 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -785.272304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.272304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.886672 (E_RNA) where: Base-Base interactions energy: -520.233 where: short stacking energy: -228.668 Base-Backbone interact. energy: -1.080 local terms energy: -265.573184 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -68.355 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -718.314281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.314281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.738019 (E_RNA) where: Base-Base interactions energy: -491.376 where: short stacking energy: -192.355 Base-Backbone interact. energy: -1.480 local terms energy: -226.881645 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -692.356575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.356575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.199476 (E_RNA) where: Base-Base interactions energy: -473.193 where: short stacking energy: -198.271 Base-Backbone interact. energy: -0.464 local terms energy: -220.542855 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -687.500425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.500425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.095975 (E_RNA) where: Base-Base interactions energy: -477.998 where: short stacking energy: -201.243 Base-Backbone interact. energy: -0.140 local terms energy: -210.957620 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -56.867 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -630.310956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.310956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.652912 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -180.661 Base-Backbone interact. energy: -0.730 local terms energy: -194.428466 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -652.912635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.912635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.227279 (E_RNA) where: Base-Base interactions energy: -457.344 where: short stacking energy: -178.765 Base-Backbone interact. energy: -0.818 local terms energy: -197.065442 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -591.706928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.706928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.730031 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -173.388 Base-Backbone interact. energy: 0.451 local terms energy: -195.142954 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -568.881947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.881947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.920891 (E_RNA) where: Base-Base interactions energy: -388.931 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.882 local terms energy: -182.108111 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -558.746036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.572900 (E_RNA) where: Base-Base interactions energy: -368.086 where: short stacking energy: -149.566 Base-Backbone interact. energy: -2.400 local terms energy: -190.086589 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -466.210469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.210469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.533359 (E_RNA) where: Base-Base interactions energy: -294.719 where: short stacking energy: -108.035 Base-Backbone interact. energy: 1.909 local terms energy: -178.722741 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -764.760677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.760677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.383429 (E_RNA) where: Base-Base interactions energy: -528.305 where: short stacking energy: -215.248 Base-Backbone interact. energy: -0.103 local terms energy: -237.975404 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -65.245 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -717.957230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.957230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.872547 (E_RNA) where: Base-Base interactions energy: -481.297 where: short stacking energy: -204.103 Base-Backbone interact. energy: -0.769 local terms energy: -237.806402 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -706.654751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.654751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.771941 (E_RNA) where: Base-Base interactions energy: -479.855 where: short stacking energy: -210.373 Base-Backbone interact. energy: -1.149 local terms energy: -228.767623 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: 3.117 (S_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: 364 Temperature: 1.050000 Total energy: -670.664709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.664709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.151478 (E_RNA) where: Base-Base interactions energy: -456.430 where: short stacking energy: -194.336 Base-Backbone interact. energy: -0.418 local terms energy: -216.302913 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -636.281978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.281978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.752590 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -181.618 Base-Backbone interact. energy: 0.601 local terms energy: -212.474910 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -618.166181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.166181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.360306 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.973 local terms energy: -203.808750 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -576.194157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.194157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.127502 (E_RNA) where: Base-Base interactions energy: -366.504 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.243 local terms energy: -211.381019 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -543.062910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.062910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.203751 (E_RNA) where: Base-Base interactions energy: -362.637 where: short stacking energy: -150.882 Base-Backbone interact. energy: 0.490 local terms energy: -185.057218 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -565.903180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.903180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.012986 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -151.579 Base-Backbone interact. energy: 2.104 local terms energy: -187.317072 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -488.698483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.698483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.706010 (E_RNA) where: Base-Base interactions energy: -314.779 where: short stacking energy: -118.263 Base-Backbone interact. energy: 3.411 local terms energy: -181.337825 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -765.707064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.707064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.711675 (E_RNA) where: Base-Base interactions energy: -523.833 where: short stacking energy: -204.085 Base-Backbone interact. energy: -0.232 local terms energy: -243.646600 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -752.482141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.482141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.827873 (E_RNA) where: Base-Base interactions energy: -519.505 where: short stacking energy: -209.580 Base-Backbone interact. energy: -0.257 local terms energy: -234.066059 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -695.033528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.033528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.133964 (E_RNA) where: Base-Base interactions energy: -475.050 where: short stacking energy: -179.485 Base-Backbone interact. energy: -0.349 local terms energy: -221.734243 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -680.643869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.643869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.262700 (E_RNA) where: Base-Base interactions energy: -466.951 where: short stacking energy: -184.455 Base-Backbone interact. energy: -0.717 local terms energy: -215.594301 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -643.533961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.533961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.585227 (E_RNA) where: Base-Base interactions energy: -446.026 where: short stacking energy: -183.217 Base-Backbone interact. energy: -1.255 local terms energy: -198.304063 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -609.791016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.791016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.024012 (E_RNA) where: Base-Base interactions energy: -407.775 where: short stacking energy: -167.558 Base-Backbone interact. energy: 0.175 local terms energy: -203.424072 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -565.572456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.572456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.378760 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.441 local terms energy: -171.465533 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -582.084280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.084280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.061422 (E_RNA) where: Base-Base interactions energy: -395.380 where: short stacking energy: -167.110 Base-Backbone interact. energy: 0.950 local terms energy: -190.631070 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -529.221004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.221004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.470965 (E_RNA) where: Base-Base interactions energy: -352.973 where: short stacking energy: -149.390 Base-Backbone interact. energy: -1.632 local terms energy: -178.865498 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -485.636410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.636410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.249155 (E_RNA) where: Base-Base interactions energy: -302.841 where: short stacking energy: -123.301 Base-Backbone interact. energy: -2.943 local terms energy: -184.465359 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -771.502717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.502717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.341131 (E_RNA) where: Base-Base interactions energy: -537.889 where: short stacking energy: -209.087 Base-Backbone interact. energy: 0.341 local terms energy: -236.793302 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -59.627 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -735.461887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.461887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.570491 (E_RNA) where: Base-Base interactions energy: -513.015 where: short stacking energy: -209.738 Base-Backbone interact. energy: -1.147 local terms energy: -223.408634 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -694.912273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.912273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.930569 (E_RNA) where: Base-Base interactions energy: -476.603 where: short stacking energy: -182.307 Base-Backbone interact. energy: -1.156 local terms energy: -219.171173 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -656.426567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.426567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.818142 (E_RNA) where: Base-Base interactions energy: -451.497 where: short stacking energy: -186.491 Base-Backbone interact. energy: -0.277 local terms energy: -207.044276 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -646.282654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.282654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.135479 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -185.277 Base-Backbone interact. energy: -1.498 local terms energy: -209.508224 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -627.313813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.313813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.252307 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -174.722 Base-Backbone interact. energy: 5.254 local terms energy: -200.683094 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -584.605375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.605375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.956029 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.536 local terms energy: -190.123364 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -560.002207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.002207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.422006 (E_RNA) where: Base-Base interactions energy: -400.027 where: short stacking energy: -156.948 Base-Backbone interact. energy: -1.617 local terms energy: -160.777646 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -572.184106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.184106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804046 (E_RNA) where: Base-Base interactions energy: -380.821 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.786 local terms energy: -193.196805 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -472.517553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.517553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.059048 (E_RNA) where: Base-Base interactions energy: -302.433 where: short stacking energy: -116.915 Base-Backbone interact. energy: 0.049 local terms energy: -172.674996 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -773.730330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.730330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.715845 (E_RNA) where: Base-Base interactions energy: -534.914 where: short stacking energy: -203.642 Base-Backbone interact. energy: -0.303 local terms energy: -240.498413 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -730.021497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.021497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.952753 (E_RNA) where: Base-Base interactions energy: -505.604 where: short stacking energy: -215.514 Base-Backbone interact. energy: -0.746 local terms energy: -226.602600 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -702.860131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.860131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.085103 (E_RNA) where: Base-Base interactions energy: -496.125 where: short stacking energy: -198.839 Base-Backbone interact. energy: -0.471 local terms energy: -208.489284 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -56.910 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -703.554823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.554823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.609423 (E_RNA) where: Base-Base interactions energy: -486.639 where: short stacking energy: -223.557 Base-Backbone interact. energy: 1.326 local terms energy: -220.295986 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -62.464 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -651.445187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.445187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.701146 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -193.343 Base-Backbone interact. energy: -2.680 local terms energy: -217.239943 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 2.256 (S_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: 367 Temperature: 1.150000 Total energy: -609.289084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.289084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.457683 (E_RNA) where: Base-Base interactions energy: -422.397 where: short stacking energy: -157.924 Base-Backbone interact. energy: -1.620 local terms energy: -187.440586 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -600.055950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.055950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.392299 (E_RNA) where: Base-Base interactions energy: -394.744 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.843 local terms energy: -205.804997 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -579.906279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.906279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.387143 (E_RNA) where: Base-Base interactions energy: -409.721 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.656 local terms energy: -175.009770 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -549.800060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.800060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.002245 (E_RNA) where: Base-Base interactions energy: -378.903 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.410 local terms energy: -172.689489 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -461.628315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.628315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.139157 (E_RNA) where: Base-Base interactions energy: -307.757 where: short stacking energy: -123.579 Base-Backbone interact. energy: -1.507 local terms energy: -156.874748 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -772.643337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.643337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.047671 (E_RNA) where: Base-Base interactions energy: -534.900 where: short stacking energy: -218.998 Base-Backbone interact. energy: -0.696 local terms energy: -238.451837 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -734.560245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.560245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.025872 (E_RNA) where: Base-Base interactions energy: -502.983 where: short stacking energy: -208.084 Base-Backbone interact. energy: 0.076 local terms energy: -234.118972 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -68.534 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -695.858562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.858562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.752343 (E_RNA) where: Base-Base interactions energy: -474.366 where: short stacking energy: -192.203 Base-Backbone interact. energy: 2.588 local terms energy: -225.974248 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 1.894 (S_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: -677.134407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.134407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.980685 (E_RNA) where: Base-Base interactions energy: -472.628 where: short stacking energy: -184.621 Base-Backbone interact. energy: -1.145 local terms energy: -205.208422 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -616.832914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.832914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.025777 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -181.124 Base-Backbone interact. energy: -0.514 local terms energy: -203.296939 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -649.415130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.415130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.111967 (E_RNA) where: Base-Base interactions energy: -451.884 where: short stacking energy: -195.870 Base-Backbone interact. energy: -0.621 local terms energy: -200.607355 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -578.003398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.003398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.745216 (E_RNA) where: Base-Base interactions energy: -392.079 where: short stacking energy: -161.182 Base-Backbone interact. energy: 1.121 local terms energy: -189.786850 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -555.296957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.323331 (E_RNA) where: Base-Base interactions energy: -374.516 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.722 local terms energy: -181.085901 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -567.584261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.584261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.248406 (E_RNA) where: Base-Base interactions energy: -375.688 where: short stacking energy: -152.974 Base-Backbone interact. energy: 0.125 local terms energy: -193.684991 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -453.359863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.359863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.799945 (E_RNA) where: Base-Base interactions energy: -303.640 where: short stacking energy: -124.320 Base-Backbone interact. energy: -1.337 local terms energy: -156.822325 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -757.407517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.407517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.626716 (E_RNA) where: Base-Base interactions energy: -519.636 where: short stacking energy: -201.067 Base-Backbone interact. energy: -1.167 local terms energy: -238.823629 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -57.681 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -724.277851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.277851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.019473 (E_RNA) where: Base-Base interactions energy: -487.723 where: short stacking energy: -219.169 Base-Backbone interact. energy: -0.330 local terms energy: -238.966051 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -62.614 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -709.864507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.864507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.450226 (E_RNA) where: Base-Base interactions energy: -480.616 where: short stacking energy: -195.751 Base-Backbone interact. energy: -0.525 local terms energy: -231.309773 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -58.692 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -636.089833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.089833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.078709 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -175.134 Base-Backbone interact. energy: -1.304 local terms energy: -216.862527 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -660.162622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.162622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.204713 (E_RNA) where: Base-Base interactions energy: -455.275 where: short stacking energy: -189.925 Base-Backbone interact. energy: -0.487 local terms energy: -207.442272 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -650.240288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.240288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.579900 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -180.896 Base-Backbone interact. energy: -1.635 local terms energy: -210.148883 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -62.932 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -623.597925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.597925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.105115 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -167.245 Base-Backbone interact. energy: -1.559 local terms energy: -195.201643 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -597.273563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.273563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.648793 (E_RNA) where: Base-Base interactions energy: -403.348 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.537 local terms energy: -195.763810 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -553.313307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376458 (E_RNA) where: Base-Base interactions energy: -361.939 where: short stacking energy: -142.110 Base-Backbone interact. energy: -2.646 local terms energy: -189.791583 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -492.928106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.928106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.599994 (E_RNA) where: Base-Base interactions energy: -337.085 where: short stacking energy: -121.555 Base-Backbone interact. energy: -0.057 local terms energy: -157.458296 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -773.559180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.559180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.082683 (E_RNA) where: Base-Base interactions energy: -521.325 where: short stacking energy: -229.320 Base-Backbone interact. energy: -1.666 local terms energy: -253.091843 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -727.901616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.901616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.582467 (E_RNA) where: Base-Base interactions energy: -491.324 where: short stacking energy: -202.600 Base-Backbone interact. energy: -0.944 local terms energy: -238.314092 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -56.708 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -699.708634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.708634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.831387 (E_RNA) where: Base-Base interactions energy: -477.889 where: short stacking energy: -201.350 Base-Backbone interact. energy: -1.194 local terms energy: -222.748066 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -657.856573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.856573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.180895 (E_RNA) where: Base-Base interactions energy: -443.970 where: short stacking energy: -194.771 Base-Backbone interact. energy: -0.715 local terms energy: -214.496407 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -667.906391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.906391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.144209 (E_RNA) where: Base-Base interactions energy: -457.184 where: short stacking energy: -179.441 Base-Backbone interact. energy: 1.584 local terms energy: -214.543745 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -646.664750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.664750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.652502 (E_RNA) where: Base-Base interactions energy: -445.912 where: short stacking energy: -189.295 Base-Backbone interact. energy: -0.643 local terms energy: -202.098224 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -617.824028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.824028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.174507 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.375 local terms energy: -213.390074 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -595.099594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.099594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356016 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -165.700 Base-Backbone interact. energy: 1.062 local terms energy: -187.997135 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -537.561474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.561474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.473357 (E_RNA) where: Base-Base interactions energy: -361.203 where: short stacking energy: -153.291 Base-Backbone interact. energy: -2.156 local terms energy: -180.113705 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -495.992251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.992251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.206111 (E_RNA) where: Base-Base interactions energy: -322.528 where: short stacking energy: -117.271 Base-Backbone interact. energy: 0.845 local terms energy: -178.523581 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -776.276668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.276668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.291231 (E_RNA) where: Base-Base interactions energy: -532.784 where: short stacking energy: -233.027 Base-Backbone interact. energy: -1.039 local terms energy: -244.468779 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -61.738 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -735.557344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.557344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.740251 (E_RNA) where: Base-Base interactions energy: -514.934 where: short stacking energy: -192.620 Base-Backbone interact. energy: 3.966 local terms energy: -227.772194 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -728.220068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.220068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.515245 (E_RNA) where: Base-Base interactions energy: -507.604 where: short stacking energy: -224.779 Base-Backbone interact. energy: 1.181 local terms energy: -224.092785 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -687.905088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.905088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.960640 (E_RNA) where: Base-Base interactions energy: -461.610 where: short stacking energy: -198.927 Base-Backbone interact. energy: 0.162 local terms energy: -228.513285 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -642.234091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.234091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.388899 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -182.864 Base-Backbone interact. energy: -0.360 local terms energy: -221.112055 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -634.468730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.468730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.253432 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -174.706 Base-Backbone interact. energy: 0.187 local terms energy: -207.477839 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -627.634679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.634679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.040208 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -172.647 Base-Backbone interact. energy: -1.554 local terms energy: -189.632920 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -587.432930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.432930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.831329 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -157.942 Base-Backbone interact. energy: -1.358 local terms energy: -188.542294 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -565.196978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.196978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049654 (E_RNA) where: Base-Base interactions energy: -381.175 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.443 local terms energy: -186.431730 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -532.789559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.789559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.555139 (E_RNA) where: Base-Base interactions energy: -353.925 where: short stacking energy: -138.341 Base-Backbone interact. energy: 6.225 local terms energy: -186.854979 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -785.214702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.214702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.246134 (E_RNA) where: Base-Base interactions energy: -529.665 where: short stacking energy: -220.280 Base-Backbone interact. energy: -1.744 local terms energy: -255.837058 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -753.322382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.322382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.306116 (E_RNA) where: Base-Base interactions energy: -511.118 where: short stacking energy: -198.137 Base-Backbone interact. energy: -0.233 local terms energy: -245.954245 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -59.339 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -712.909049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.909049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.031895 (E_RNA) where: Base-Base interactions energy: -472.559 where: short stacking energy: -202.859 Base-Backbone interact. energy: -2.076 local terms energy: -240.397545 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -674.519869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.519869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.214134 (E_RNA) where: Base-Base interactions energy: -443.763 where: short stacking energy: -192.503 Base-Backbone interact. energy: -1.455 local terms energy: -230.996402 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -66.363 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -647.118209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.118209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.666147 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -176.827 Base-Backbone interact. energy: -0.683 local terms energy: -224.643307 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -609.030834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.030834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.639258 (E_RNA) where: Base-Base interactions energy: -408.935 where: short stacking energy: -158.925 Base-Backbone interact. energy: -1.009 local terms energy: -201.695408 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -613.731400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.731400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.968084 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -155.026 Base-Backbone interact. energy: 1.804 local terms energy: -193.309425 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -560.447124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.447124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.513835 (E_RNA) where: Base-Base interactions energy: -376.194 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.899 local terms energy: -186.421053 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -605.284158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.284158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.725510 (E_RNA) where: Base-Base interactions energy: -426.872 where: short stacking energy: -167.027 Base-Backbone interact. energy: 1.406 local terms energy: -182.259715 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -495.562853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.562853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.935008 (E_RNA) where: Base-Base interactions energy: -345.273 where: short stacking energy: -143.041 Base-Backbone interact. energy: 6.000 local terms energy: -159.661646 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -773.306191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.306191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.195116 (E_RNA) where: Base-Base interactions energy: -530.894 where: short stacking energy: -222.082 Base-Backbone interact. energy: -4.953 local terms energy: -239.347819 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -62.121 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -767.501790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.501790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.804004 (E_RNA) where: Base-Base interactions energy: -538.198 where: short stacking energy: -210.244 Base-Backbone interact. energy: -0.207 local terms energy: -233.399186 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -55.183 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -721.085469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.085469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.251722 (E_RNA) where: Base-Base interactions energy: -494.829 where: short stacking energy: -201.211 Base-Backbone interact. energy: -2.457 local terms energy: -225.966247 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -680.794435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.794435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.592731 (E_RNA) where: Base-Base interactions energy: -455.642 where: short stacking energy: -197.143 Base-Backbone interact. energy: -1.252 local terms energy: -226.698423 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -623.691870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.691870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.842441 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -170.642 Base-Backbone interact. energy: -1.180 local terms energy: -200.878942 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -640.464469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.464469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.553058 (E_RNA) where: Base-Base interactions energy: -420.222 where: short stacking energy: -177.984 Base-Backbone interact. energy: 1.786 local terms energy: -224.117466 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -589.302885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.302885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.635922 (E_RNA) where: Base-Base interactions energy: -398.985 where: short stacking energy: -180.298 Base-Backbone interact. energy: 0.196 local terms energy: -192.847077 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -548.084801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.084801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.990797 (E_RNA) where: Base-Base interactions energy: -368.081 where: short stacking energy: -142.823 Base-Backbone interact. energy: 0.535 local terms energy: -183.444825 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -560.660462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.660462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.215691 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.627 local terms energy: -183.577666 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -527.883992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.883992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764896 (E_RNA) where: Base-Base interactions energy: -360.940 where: short stacking energy: -135.981 Base-Backbone interact. energy: 0.706 local terms energy: -170.531152 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -774.146021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.146021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.308025 (E_RNA) where: Base-Base interactions energy: -546.234 where: short stacking energy: -202.246 Base-Backbone interact. energy: -2.136 local terms energy: -227.937941 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -61.820 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -752.819152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.819152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.813263 (E_RNA) where: Base-Base interactions energy: -519.153 where: short stacking energy: -214.507 Base-Backbone interact. energy: 2.621 local terms energy: -239.281024 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -62.672 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -704.260991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.260991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.017676 (E_RNA) where: Base-Base interactions energy: -481.930 where: short stacking energy: -197.200 Base-Backbone interact. energy: 1.036 local terms energy: -225.124048 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -660.169918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.169918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.606730 (E_RNA) where: Base-Base interactions energy: -429.929 where: short stacking energy: -190.554 Base-Backbone interact. energy: -0.469 local terms energy: -232.208770 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -58.539 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -647.772001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.772001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.632484 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -194.283 Base-Backbone interact. energy: -0.820 local terms energy: -214.201287 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -611.316486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.316486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.556554 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -155.025 Base-Backbone interact. energy: 0.582 local terms energy: -200.216749 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -587.235861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.235861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559190 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -162.986 Base-Backbone interact. energy: 1.884 local terms energy: -197.303427 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -547.257410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.257410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490998 (E_RNA) where: Base-Base interactions energy: -361.025 where: short stacking energy: -142.610 Base-Backbone interact. energy: 0.061 local terms energy: -190.527475 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -568.531630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.531630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123706 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.665 local terms energy: -179.747842 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -513.940034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.940034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.501609 (E_RNA) where: Base-Base interactions energy: -335.602 where: short stacking energy: -137.714 Base-Backbone interact. energy: -1.013 local terms energy: -179.886628 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -766.140773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.140773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.603128 (E_RNA) where: Base-Base interactions energy: -527.033 where: short stacking energy: -213.634 Base-Backbone interact. energy: -2.117 local terms energy: -238.452795 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -67.446 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -757.243179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.243179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.254624 (E_RNA) where: Base-Base interactions energy: -519.392 where: short stacking energy: -214.185 Base-Backbone interact. energy: -1.150 local terms energy: -239.712067 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -697.957560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.957560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.215069 (E_RNA) where: Base-Base interactions energy: -475.295 where: short stacking energy: -187.648 Base-Backbone interact. energy: 2.562 local terms energy: -227.482839 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -651.638983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.638983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.407473 (E_RNA) where: Base-Base interactions energy: -460.813 where: short stacking energy: -185.660 Base-Backbone interact. energy: -0.336 local terms energy: -192.258046 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -653.674414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.674414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.366306 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -186.850 Base-Backbone interact. energy: -0.440 local terms energy: -225.033209 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -634.490995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.490995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.207032 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -181.398 Base-Backbone interact. energy: -2.692 local terms energy: -200.561660 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -613.747873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.747873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.431280 (E_RNA) where: Base-Base interactions energy: -414.932 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.649 local terms energy: -200.851016 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -562.737263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.737263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.878308 (E_RNA) where: Base-Base interactions energy: -376.393 where: short stacking energy: -151.828 Base-Backbone interact. energy: 0.506 local terms energy: -188.991300 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -540.341574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.341574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.852995 (E_RNA) where: Base-Base interactions energy: -373.817 where: short stacking energy: -143.594 Base-Backbone interact. energy: -0.506 local terms energy: -167.529396 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -522.553706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.553706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.235119 (E_RNA) where: Base-Base interactions energy: -360.520 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.515 local terms energy: -164.199842 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -786.355452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.355452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.847783 (E_RNA) where: Base-Base interactions energy: -534.738 where: short stacking energy: -206.609 Base-Backbone interact. energy: -3.348 local terms energy: -249.762176 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -722.004829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.004829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.185479 (E_RNA) where: Base-Base interactions energy: -505.128 where: short stacking energy: -209.307 Base-Backbone interact. energy: -0.911 local terms energy: -219.146171 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -693.883519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.883519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.779508 (E_RNA) where: Base-Base interactions energy: -472.697 where: short stacking energy: -182.979 Base-Backbone interact. energy: 1.275 local terms energy: -224.358245 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -680.084863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.084863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.693316 (E_RNA) where: Base-Base interactions energy: -478.201 where: short stacking energy: -197.199 Base-Backbone interact. energy: -0.984 local terms energy: -202.508651 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -653.022716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.022716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.964992 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -176.987 Base-Backbone interact. energy: -1.080 local terms energy: -212.264309 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -621.004389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.004389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.287240 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -185.516 Base-Backbone interact. energy: 0.029 local terms energy: -198.363992 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -581.164641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.164641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390921 (E_RNA) where: Base-Base interactions energy: -402.037 where: short stacking energy: -166.366 Base-Backbone interact. energy: 1.216 local terms energy: -183.570275 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -545.017422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.017422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.078356 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -150.164 Base-Backbone interact. energy: -2.730 local terms energy: -170.879663 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -540.948154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.948154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.006684 (E_RNA) where: Base-Base interactions energy: -383.624 where: short stacking energy: -155.063 Base-Backbone interact. energy: -1.322 local terms energy: -158.060661 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -519.743805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.743805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.930520 (E_RNA) where: Base-Base interactions energy: -359.998 where: short stacking energy: -152.558 Base-Backbone interact. energy: 0.790 local terms energy: -163.722277 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -770.919500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.919500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.272692 (E_RNA) where: Base-Base interactions energy: -533.571 where: short stacking energy: -208.354 Base-Backbone interact. energy: 0.905 local terms energy: -240.606740 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -746.431507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.431507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.088433 (E_RNA) where: Base-Base interactions energy: -521.983 where: short stacking energy: -207.236 Base-Backbone interact. energy: 0.370 local terms energy: -228.475446 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -58.407 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -673.050054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.050054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.805085 (E_RNA) where: Base-Base interactions energy: -444.098 where: short stacking energy: -194.935 Base-Backbone interact. energy: -0.424 local terms energy: -231.282641 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -55.978 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -670.913215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.913215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.786373 (E_RNA) where: Base-Base interactions energy: -456.806 where: short stacking energy: -205.502 Base-Backbone interact. energy: -2.126 local terms energy: -213.854751 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -655.024875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.024875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.068375 (E_RNA) where: Base-Base interactions energy: -452.466 where: short stacking energy: -199.302 Base-Backbone interact. energy: -1.369 local terms energy: -203.234010 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -590.909958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.909958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.002137 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -163.903 Base-Backbone interact. energy: 0.113 local terms energy: -192.778771 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -586.652578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.652578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259006 (E_RNA) where: Base-Base interactions energy: -396.885 where: short stacking energy: -158.654 Base-Backbone interact. energy: -2.574 local terms energy: -189.800427 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -575.991153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.323424 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.518 local terms energy: -180.436463 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -526.912074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.912074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.025886 (E_RNA) where: Base-Base interactions energy: -354.486 where: short stacking energy: -151.199 Base-Backbone interact. energy: 1.246 local terms energy: -176.785492 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -512.472169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.472169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.187555 (E_RNA) where: Base-Base interactions energy: -350.002 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.575 local terms energy: -167.610428 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -765.601991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.601991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.612694 (E_RNA) where: Base-Base interactions energy: -528.872 where: short stacking energy: -227.330 Base-Backbone interact. energy: -1.323 local terms energy: -237.417768 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -65.223 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -735.219728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.219728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.710788 (E_RNA) where: Base-Base interactions energy: -509.105 where: short stacking energy: -194.076 Base-Backbone interact. energy: 0.553 local terms energy: -231.158666 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -694.286790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.286790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.627457 (E_RNA) where: Base-Base interactions energy: -467.854 where: short stacking energy: -194.580 Base-Backbone interact. energy: -1.279 local terms energy: -227.494344 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -691.971148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.971148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.493974 (E_RNA) where: Base-Base interactions energy: -469.035 where: short stacking energy: -195.665 Base-Backbone interact. energy: -0.813 local terms energy: -223.646400 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -657.092563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.092563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.267383 (E_RNA) where: Base-Base interactions energy: -454.313 where: short stacking energy: -182.620 Base-Backbone interact. energy: -1.673 local terms energy: -203.281564 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 2.175 (S_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: -629.134966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.134966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.167988 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -188.892 Base-Backbone interact. energy: -0.565 local terms energy: -203.732706 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -610.300572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.300572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.803026 (E_RNA) where: Base-Base interactions energy: -396.496 where: short stacking energy: -171.561 Base-Backbone interact. energy: -1.154 local terms energy: -213.153326 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -561.757684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.757684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.356655 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.671 local terms energy: -175.175472 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -545.177652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.177652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.679310 (E_RNA) where: Base-Base interactions energy: -370.078 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.800 local terms energy: -176.801518 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -466.397369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.397369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.460556 (E_RNA) where: Base-Base interactions energy: -316.479 where: short stacking energy: -114.208 Base-Backbone interact. energy: -0.808 local terms energy: -151.173689 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -775.593722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.593722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.153876 (E_RNA) where: Base-Base interactions energy: -532.055 where: short stacking energy: -212.293 Base-Backbone interact. energy: 0.810 local terms energy: -245.909000 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -740.362346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.362346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.489257 (E_RNA) where: Base-Base interactions energy: -504.711 where: short stacking energy: -209.613 Base-Backbone interact. energy: -0.854 local terms energy: -237.925053 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -692.579033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.579033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.380750 (E_RNA) where: Base-Base interactions energy: -463.715 where: short stacking energy: -200.803 Base-Backbone interact. energy: -1.743 local terms energy: -228.923329 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -687.487650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.487650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.632743 (E_RNA) where: Base-Base interactions energy: -460.861 where: short stacking energy: -191.983 Base-Backbone interact. energy: -1.837 local terms energy: -226.934812 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -659.399689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.399689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.419243 (E_RNA) where: Base-Base interactions energy: -457.174 where: short stacking energy: -203.180 Base-Backbone interact. energy: 0.270 local terms energy: -204.515985 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -58.737 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -618.824310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.824310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.304213 (E_RNA) where: Base-Base interactions energy: -421.099 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.881 local terms energy: -198.324283 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -640.909149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.909149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.745584 (E_RNA) where: Base-Base interactions energy: -445.140 where: short stacking energy: -187.489 Base-Backbone interact. energy: -0.907 local terms energy: -195.698328 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -585.266039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.266039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.632682 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.565 local terms energy: -192.539925 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. 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: -559.632727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.632727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.181904 (E_RNA) where: Base-Base interactions energy: -379.561 where: short stacking energy: -159.370 Base-Backbone interact. energy: -1.378 local terms energy: -180.243047 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -521.012928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.012928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.690544 (E_RNA) where: Base-Base interactions energy: -346.997 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.914 local terms energy: -175.780103 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -752.709647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.709647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.979602 (E_RNA) where: Base-Base interactions energy: -515.160 where: short stacking energy: -217.573 Base-Backbone interact. energy: -1.790 local terms energy: -240.028768 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -58.083 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -761.212276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.212276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.417716 (E_RNA) where: Base-Base interactions energy: -528.437 where: short stacking energy: -204.983 Base-Backbone interact. energy: 5.554 local terms energy: -240.535054 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -706.574440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.574440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.880386 (E_RNA) where: Base-Base interactions energy: -487.508 where: short stacking energy: -200.888 Base-Backbone interact. energy: -1.359 local terms energy: -220.013577 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -680.903748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.903748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.820964 (E_RNA) where: Base-Base interactions energy: -455.849 where: short stacking energy: -200.574 Base-Backbone interact. energy: -0.380 local terms energy: -226.592377 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -662.495093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.495093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.812653 (E_RNA) where: Base-Base interactions energy: -454.477 where: short stacking energy: -191.533 Base-Backbone interact. energy: -0.724 local terms energy: -209.611344 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -639.343420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.343420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.978381 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -175.019 Base-Backbone interact. energy: -1.161 local terms energy: -214.057245 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -609.223920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.223920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.074219 (E_RNA) where: Base-Base interactions energy: -432.309 where: short stacking energy: -177.872 Base-Backbone interact. energy: 3.576 local terms energy: -182.340683 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -619.049985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.049985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.531722 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -177.633 Base-Backbone interact. energy: 7.377 local terms energy: -186.952089 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -538.036121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.485435 (E_RNA) where: Base-Base interactions energy: -363.917 where: short stacking energy: -157.526 Base-Backbone interact. energy: 0.005 local terms energy: -181.574305 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -493.635746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.635746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.200820 (E_RNA) where: Base-Base interactions energy: -348.927 where: short stacking energy: -132.178 Base-Backbone interact. energy: -1.458 local terms energy: -155.816148 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 12.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -741.974305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.974305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.811066 (E_RNA) where: Base-Base interactions energy: -529.266 where: short stacking energy: -209.861 Base-Backbone interact. energy: -0.592 local terms energy: -216.953141 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 4.837 (S_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: 381 Temperature: 0.950000 Total energy: -760.614421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.614421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.097165 (E_RNA) where: Base-Base interactions energy: -523.797 where: short stacking energy: -209.678 Base-Backbone interact. energy: 1.041 local terms energy: -240.341815 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -67.099 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -720.272762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.272762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.153161 (E_RNA) where: Base-Base interactions energy: -496.259 where: short stacking energy: -205.396 Base-Backbone interact. energy: 0.683 local terms energy: -226.577060 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -698.068541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.068541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.558322 (E_RNA) where: Base-Base interactions energy: -472.752 where: short stacking energy: -202.945 Base-Backbone interact. energy: -0.398 local terms energy: -227.407620 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -637.057554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.057554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.808880 (E_RNA) where: Base-Base interactions energy: -426.767 where: short stacking energy: -189.101 Base-Backbone interact. energy: -0.515 local terms energy: -212.527104 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -625.404456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.404456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.210504 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.381 local terms energy: -207.998479 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -603.356931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.115099 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -168.483 Base-Backbone interact. energy: 1.843 local terms energy: -192.764591 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -600.956269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.956269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.134149 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -156.216 Base-Backbone interact. energy: -1.182 local terms energy: -176.341079 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -553.659034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.659034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.336239 (E_RNA) where: Base-Base interactions energy: -376.987 where: short stacking energy: -159.210 Base-Backbone interact. energy: -1.867 local terms energy: -176.482484 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -517.744025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.744025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.764284 (E_RNA) where: Base-Base interactions energy: -356.760 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.418 local terms energy: -163.586173 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -769.957955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.957955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.059694 (E_RNA) where: Base-Base interactions energy: -520.196 where: short stacking energy: -202.733 Base-Backbone interact. energy: -0.771 local terms energy: -252.091765 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -730.626198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.626198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.207166 (E_RNA) where: Base-Base interactions energy: -505.809 where: short stacking energy: -204.587 Base-Backbone interact. energy: -2.710 local terms energy: -224.688178 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -55.935 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -709.875744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.875744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.192053 (E_RNA) where: Base-Base interactions energy: -476.453 where: short stacking energy: -206.425 Base-Backbone interact. energy: -0.730 local terms energy: -234.009317 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -670.703291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.703291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.732669 (E_RNA) where: Base-Base interactions energy: -440.826 where: short stacking energy: -195.367 Base-Backbone interact. energy: -1.895 local terms energy: -229.011607 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -650.801735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.801735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.131912 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -182.830 Base-Backbone interact. energy: -0.671 local terms energy: -226.267057 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -621.627887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.627887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.076210 (E_RNA) where: Base-Base interactions energy: -431.239 where: short stacking energy: -179.625 Base-Backbone interact. energy: -1.681 local terms energy: -191.155626 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 2.448 (S_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: 382 Temperature: 1.200000 Total energy: -593.389793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.389793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.633276 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -178.653 Base-Backbone interact. energy: 3.847 local terms energy: -193.824623 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -563.982081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.982081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.368483 (E_RNA) where: Base-Base interactions energy: -366.240 where: short stacking energy: -152.510 Base-Backbone interact. energy: -1.419 local terms energy: -198.709830 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -540.858665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.858665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.579863 (E_RNA) where: Base-Base interactions energy: -346.251 where: short stacking energy: -134.152 Base-Backbone interact. energy: -0.295 local terms energy: -197.034580 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -512.056845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.056845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.871486 (E_RNA) where: Base-Base interactions energy: -328.032 where: short stacking energy: -127.770 Base-Backbone interact. energy: -0.829 local terms energy: -188.010825 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -792.586456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.586456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.740160 (E_RNA) where: Base-Base interactions energy: -543.450 where: short stacking energy: -222.866 Base-Backbone interact. energy: 0.343 local terms energy: -251.632773 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -726.822203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.822203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.440350 (E_RNA) where: Base-Base interactions energy: -502.494 where: short stacking energy: -208.618 Base-Backbone interact. energy: -0.403 local terms energy: -227.543171 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -698.182465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.182465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.351999 (E_RNA) where: Base-Base interactions energy: -474.263 where: short stacking energy: -198.560 Base-Backbone interact. energy: -0.337 local terms energy: -225.751686 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -663.046634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.046634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.161694 (E_RNA) where: Base-Base interactions energy: -456.873 where: short stacking energy: -183.401 Base-Backbone interact. energy: 1.998 local terms energy: -210.286382 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -56.479 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -659.458031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.458031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.589075 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -199.423 Base-Backbone interact. energy: -0.869 local terms energy: -215.214300 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -619.011293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.011293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.403880 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -180.136 Base-Backbone interact. energy: -0.128 local terms energy: -204.054545 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -579.341658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.341658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.668549 (E_RNA) where: Base-Base interactions energy: -380.783 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.606 local terms energy: -200.279319 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -552.673924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.673924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.690199 (E_RNA) where: Base-Base interactions energy: -383.224 where: short stacking energy: -161.660 Base-Backbone interact. energy: -1.367 local terms energy: -169.099034 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -553.483171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.483171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.671175 (E_RNA) where: Base-Base interactions energy: -393.174 where: short stacking energy: -155.815 Base-Backbone interact. energy: -1.455 local terms energy: -161.042409 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -517.523199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.523199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.424811 (E_RNA) where: Base-Base interactions energy: -357.902 where: short stacking energy: -140.269 Base-Backbone interact. energy: -1.854 local terms energy: -162.668858 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -763.507658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.507658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.794078 (E_RNA) where: Base-Base interactions energy: -523.906 where: short stacking energy: -211.766 Base-Backbone interact. energy: 0.955 local terms energy: -242.842639 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -69.111 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -736.437169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.437169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.236142 (E_RNA) where: Base-Base interactions energy: -525.016 where: short stacking energy: -197.292 Base-Backbone interact. energy: -0.684 local terms energy: -214.535830 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -700.904109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.904109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.802041 (E_RNA) where: Base-Base interactions energy: -455.375 where: short stacking energy: -210.278 Base-Backbone interact. energy: 0.807 local terms energy: -249.234258 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -63.196 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -692.960485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.960485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.830409 (E_RNA) where: Base-Base interactions energy: -474.380 where: short stacking energy: -202.642 Base-Backbone interact. energy: -0.128 local terms energy: -221.322137 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -609.296395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.296395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.048585 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -167.325 Base-Backbone interact. energy: 0.003 local terms energy: -201.019015 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -617.454229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.454229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.182199 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -177.843 Base-Backbone interact. energy: -0.524 local terms energy: -195.034529 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -620.944969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.944969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.928596 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -174.350 Base-Backbone interact. energy: -1.366 local terms energy: -197.512848 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -582.133635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.133635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194434 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.058 local terms energy: -192.906802 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -540.376117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.376117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.457106 (E_RNA) where: Base-Base interactions energy: -363.171 where: short stacking energy: -154.045 Base-Backbone interact. energy: 0.820 local terms energy: -180.106059 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -517.593380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.593380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.498962 (E_RNA) where: Base-Base interactions energy: -349.688 where: short stacking energy: -146.998 Base-Backbone interact. energy: -1.743 local terms energy: -171.068335 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -763.081945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.081945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.138760 (E_RNA) where: Base-Base interactions energy: -522.935 where: short stacking energy: -206.423 Base-Backbone interact. energy: 0.922 local terms energy: -243.125474 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -62.819 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -740.419971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.419971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.366881 (E_RNA) where: Base-Base interactions energy: -515.960 where: short stacking energy: -201.352 Base-Backbone interact. energy: -0.785 local terms energy: -226.622055 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -55.218 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -697.112326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.112326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.979964 (E_RNA) where: Base-Base interactions energy: -469.474 where: short stacking energy: -198.665 Base-Backbone interact. energy: -1.318 local terms energy: -228.188708 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -59.001 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -633.342825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.342825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.000543 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -174.312 Base-Backbone interact. energy: -1.140 local terms energy: -199.520879 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -646.401345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.401345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.124314 (E_RNA) where: Base-Base interactions energy: -450.859 where: short stacking energy: -177.593 Base-Backbone interact. energy: 1.152 local terms energy: -198.417260 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -631.660511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.660511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.706932 (E_RNA) where: Base-Base interactions energy: -428.978 where: short stacking energy: -188.081 Base-Backbone interact. energy: -0.809 local terms energy: -203.919812 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -610.355698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.355698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.056956 (E_RNA) where: Base-Base interactions energy: -421.438 where: short stacking energy: -170.168 Base-Backbone interact. energy: 5.021 local terms energy: -195.640047 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -574.008084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.818951 (E_RNA) where: Base-Base interactions energy: -396.564 where: short stacking energy: -159.451 Base-Backbone interact. energy: -1.150 local terms energy: -178.105258 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -546.863870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.863870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.765925 (E_RNA) where: Base-Base interactions energy: -389.291 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.643 local terms energy: -159.831517 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -496.450893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.450893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.744301 (E_RNA) where: Base-Base interactions energy: -343.398 where: short stacking energy: -132.283 Base-Backbone interact. energy: 2.262 local terms energy: -160.608201 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -765.619741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.619741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.800929 (E_RNA) where: Base-Base interactions energy: -522.704 where: short stacking energy: -218.311 Base-Backbone interact. energy: 1.411 local terms energy: -247.507450 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -759.408080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.408080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.630885 (E_RNA) where: Base-Base interactions energy: -526.632 where: short stacking energy: -209.031 Base-Backbone interact. energy: -0.810 local terms energy: -234.188844 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -63.063 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -691.558184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.558184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.681533 (E_RNA) where: Base-Base interactions energy: -452.432 where: short stacking energy: -201.383 Base-Backbone interact. energy: -0.343 local terms energy: -240.907358 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -659.912603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.912603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.344999 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -188.019 Base-Backbone interact. energy: -2.116 local terms energy: -221.387941 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -663.349289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.349289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.833231 (E_RNA) where: Base-Base interactions energy: -463.502 where: short stacking energy: -188.717 Base-Backbone interact. energy: 1.019 local terms energy: -203.350470 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -618.684826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.684826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.680329 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.658 local terms energy: -197.391522 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -573.657247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.657247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743611 (E_RNA) where: Base-Base interactions energy: -376.067 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.618 local terms energy: -199.058151 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -588.378516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.378516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.713292 (E_RNA) where: Base-Base interactions energy: -406.695 where: short stacking energy: -161.382 Base-Backbone interact. energy: 0.205 local terms energy: -184.222858 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -551.400512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.400512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396612 (E_RNA) where: Base-Base interactions energy: -392.828 where: short stacking energy: -156.708 Base-Backbone interact. energy: 0.399 local terms energy: -160.967729 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -520.191618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.191618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.892199 (E_RNA) where: Base-Base interactions energy: -343.487 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.882 local terms energy: -177.522803 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -765.599436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.599436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.928447 (E_RNA) where: Base-Base interactions energy: -529.884 where: short stacking energy: -210.087 Base-Backbone interact. energy: -1.038 local terms energy: -238.006084 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -771.075929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.075929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.334872 (E_RNA) where: Base-Base interactions energy: -520.137 where: short stacking energy: -212.539 Base-Backbone interact. energy: -1.992 local terms energy: -252.205564 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -712.367951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.367951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.763599 (E_RNA) where: Base-Base interactions energy: -491.335 where: short stacking energy: -206.659 Base-Backbone interact. energy: -1.083 local terms energy: -222.345451 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -59.479 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -685.042397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.042397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.310009 (E_RNA) where: Base-Base interactions energy: -461.281 where: short stacking energy: -201.281 Base-Backbone interact. energy: -0.290 local terms energy: -225.739291 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: 2.268 (S_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: 387 Temperature: 1.100000 Total energy: -649.889517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.889517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.722436 (E_RNA) where: Base-Base interactions energy: -458.541 where: short stacking energy: -195.651 Base-Backbone interact. energy: -0.528 local terms energy: -191.653051 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -590.787636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.349111 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.854 local terms energy: -194.194325 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -579.647176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.647176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760363 (E_RNA) where: Base-Base interactions energy: -394.696 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.297 local terms energy: -186.767847 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -557.553377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.553377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.980902 (E_RNA) where: Base-Base interactions energy: -358.212 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.968 local terms energy: -200.801640 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -524.623825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.623825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.661075 (E_RNA) where: Base-Base interactions energy: -352.764 where: short stacking energy: -153.776 Base-Backbone interact. energy: 3.261 local terms energy: -178.158108 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -508.881956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.881956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.021758 (E_RNA) where: Base-Base interactions energy: -348.956 where: short stacking energy: -135.449 Base-Backbone interact. energy: -0.645 local terms energy: -163.420169 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -788.373186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.373186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.618573 (E_RNA) where: Base-Base interactions energy: -540.859 where: short stacking energy: -221.542 Base-Backbone interact. energy: -0.725 local terms energy: -249.034611 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -67.985 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -743.996486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.996486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.610654 (E_RNA) where: Base-Base interactions energy: -518.435 where: short stacking energy: -199.705 Base-Backbone interact. energy: 0.761 local terms energy: -229.935843 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -700.917457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.917457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.845226 (E_RNA) where: Base-Base interactions energy: -486.034 where: short stacking energy: -206.656 Base-Backbone interact. energy: -0.619 local terms energy: -216.191906 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -666.709101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.709101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.022091 (E_RNA) where: Base-Base interactions energy: -458.466 where: short stacking energy: -200.674 Base-Backbone interact. energy: -0.081 local terms energy: -210.475559 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -641.954266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.954266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.904274 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.854 local terms energy: -210.634458 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -632.192910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.192910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.678931 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -180.259 Base-Backbone interact. energy: -0.685 local terms energy: -202.453611 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -615.211668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.211668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.711713 (E_RNA) where: Base-Base interactions energy: -408.743 where: short stacking energy: -177.423 Base-Backbone interact. energy: -0.521 local terms energy: -208.447385 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -556.319728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.319728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889493 (E_RNA) where: Base-Base interactions energy: -378.558 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.322 local terms energy: -181.009263 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -540.255852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.255852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.384216 (E_RNA) where: Base-Base interactions energy: -364.799 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.795 local terms energy: -180.790810 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -492.853047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.853047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.406538 (E_RNA) where: Base-Base interactions energy: -329.705 where: short stacking energy: -133.195 Base-Backbone interact. energy: -1.186 local terms energy: -168.515501 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -775.981713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.981713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.300720 (E_RNA) where: Base-Base interactions energy: -546.460 where: short stacking energy: -226.399 Base-Backbone interact. energy: -1.041 local terms energy: -231.799558 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -66.081 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -756.604553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.604553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.528851 (E_RNA) where: Base-Base interactions energy: -505.402 where: short stacking energy: -215.023 Base-Backbone interact. energy: -1.063 local terms energy: -254.064664 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -708.042513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.042513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.170413 (E_RNA) where: Base-Base interactions energy: -481.748 where: short stacking energy: -203.569 Base-Backbone interact. energy: -0.171 local terms energy: -228.251108 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -687.225511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.225511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.169206 (E_RNA) where: Base-Base interactions energy: -466.223 where: short stacking energy: -202.334 Base-Backbone interact. energy: -0.178 local terms energy: -223.768563 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -58.023 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -648.251640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.251640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.921530 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.970 local terms energy: -222.157112 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -652.502849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.502849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.155229 (E_RNA) where: Base-Base interactions energy: -445.655 where: short stacking energy: -183.541 Base-Backbone interact. energy: 2.522 local terms energy: -212.022772 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -601.693686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.924464 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.500 local terms energy: -187.996908 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -565.413664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.413664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.908022 (E_RNA) where: Base-Base interactions energy: -389.765 where: short stacking energy: -148.028 Base-Backbone interact. energy: -1.806 local terms energy: -176.337456 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -554.452905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.452905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117727 (E_RNA) where: Base-Base interactions energy: -382.732 where: short stacking energy: -147.397 Base-Backbone interact. energy: 1.811 local terms energy: -176.197462 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -491.833155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.833155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.842892 (E_RNA) where: Base-Base interactions energy: -367.556 where: short stacking energy: -141.411 Base-Backbone interact. energy: -0.225 local terms energy: -126.061867 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -784.881804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.881804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.281509 (E_RNA) where: Base-Base interactions energy: -538.588 where: short stacking energy: -215.881 Base-Backbone interact. energy: -2.157 local terms energy: -246.536036 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: 2.400 (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: 390 Temperature: 0.950000 Total energy: -730.630122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.630122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.368156 (E_RNA) where: Base-Base interactions energy: -510.946 where: short stacking energy: -217.475 Base-Backbone interact. energy: 0.181 local terms energy: -225.602435 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -57.756 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -719.304519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.304519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.563746 (E_RNA) where: Base-Base interactions energy: -479.280 where: short stacking energy: -194.568 Base-Backbone interact. energy: -0.133 local terms energy: -242.150962 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -647.048048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.048048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.321856 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -180.533 Base-Backbone interact. energy: -1.037 local terms energy: -217.800501 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -657.787955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.787955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.613798 (E_RNA) where: Base-Base interactions energy: -445.504 where: short stacking energy: -189.814 Base-Backbone interact. energy: -1.185 local terms energy: -213.924747 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -627.733476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.733476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.050728 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -191.855 Base-Backbone interact. energy: -0.448 local terms energy: -203.599125 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -54.223 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -622.188338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.188338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.069087 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -162.576 Base-Backbone interact. energy: -1.921 local terms energy: -203.761866 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -561.242407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.242407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.888368 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.190 local terms energy: -188.294529 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -526.462252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.462252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.896161 (E_RNA) where: Base-Base interactions energy: -369.232 where: short stacking energy: -135.435 Base-Backbone interact. energy: 2.600 local terms energy: -162.263669 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -541.961419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.961419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.503925 (E_RNA) where: Base-Base interactions energy: -355.620 where: short stacking energy: -141.900 Base-Backbone interact. energy: 0.066 local terms energy: -188.949895 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -781.685869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.685869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.324298 (E_RNA) where: Base-Base interactions energy: -541.016 where: short stacking energy: -216.385 Base-Backbone interact. energy: -1.383 local terms energy: -241.924822 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -69.353 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -740.166735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.166735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.254933 (E_RNA) where: Base-Base interactions energy: -517.405 where: short stacking energy: -212.519 Base-Backbone interact. energy: -0.083 local terms energy: -226.766528 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -700.548183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.548183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.941847 (E_RNA) where: Base-Base interactions energy: -472.922 where: short stacking energy: -193.109 Base-Backbone interact. energy: -0.532 local terms energy: -228.488404 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -54.052 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -666.452652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.452652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.151270 (E_RNA) where: Base-Base interactions energy: -461.160 where: short stacking energy: -191.488 Base-Backbone interact. energy: 0.074 local terms energy: -208.065151 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -634.346375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.346375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.852444 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -183.562 Base-Backbone interact. energy: -0.510 local terms energy: -219.055811 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -637.056794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.056794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.441996 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -200.189 Base-Backbone interact. energy: -0.609 local terms energy: -206.131350 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -59.335 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -631.762650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.762650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.674581 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -184.681 Base-Backbone interact. energy: 0.367 local terms energy: -201.837682 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -555.764651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.764651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.242771 (E_RNA) where: Base-Base interactions energy: -383.800 where: short stacking energy: -149.217 Base-Backbone interact. energy: 1.116 local terms energy: -174.558503 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -541.331710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.331710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.314091 (E_RNA) where: Base-Base interactions energy: -361.213 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.484 local terms energy: -181.617233 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -547.229918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757024 (E_RNA) where: Base-Base interactions energy: -372.783 where: short stacking energy: -142.224 Base-Backbone interact. energy: -0.492 local terms energy: -178.481602 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -790.646157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.646157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.585686 (E_RNA) where: Base-Base interactions energy: -547.216 where: short stacking energy: -218.822 Base-Backbone interact. energy: -1.455 local terms energy: -244.914633 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -736.300572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.300572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.916647 (E_RNA) where: Base-Base interactions energy: -487.655 where: short stacking energy: -216.402 Base-Backbone interact. energy: -1.283 local terms energy: -251.978913 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -64.319 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -694.835911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.835911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.731659 (E_RNA) where: Base-Base interactions energy: -470.701 where: short stacking energy: -205.736 Base-Backbone interact. energy: -0.717 local terms energy: -225.314254 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -664.705970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.705970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.787833 (E_RNA) where: Base-Base interactions energy: -447.731 where: short stacking energy: -186.363 Base-Backbone interact. energy: 1.178 local terms energy: -220.234631 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -652.184284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.184284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.649357 (E_RNA) where: Base-Base interactions energy: -449.315 where: short stacking energy: -188.108 Base-Backbone interact. energy: 0.681 local terms energy: -206.015381 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -629.285031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.285031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.079126 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.713 local terms energy: -209.203187 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -589.865972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.558431 (E_RNA) where: Base-Base interactions energy: -394.998 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.613 local terms energy: -197.947005 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -560.104633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.221694 (E_RNA) where: Base-Base interactions energy: -382.097 where: short stacking energy: -168.662 Base-Backbone interact. energy: 5.380 local terms energy: -184.504532 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -549.270304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.270304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.445742 (E_RNA) where: Base-Base interactions energy: -368.223 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.920 local terms energy: -183.302906 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -505.003643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.003643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.703278 (E_RNA) where: Base-Base interactions energy: -350.866 where: short stacking energy: -142.627 Base-Backbone interact. energy: -1.327 local terms energy: -156.510507 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -784.438277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.438277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.531221 (E_RNA) where: Base-Base interactions energy: -534.346 where: short stacking energy: -218.530 Base-Backbone interact. energy: -1.216 local terms energy: -250.968669 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -68.842 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -746.734707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.734707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.080221 (E_RNA) where: Base-Base interactions energy: -503.991 where: short stacking energy: -219.618 Base-Backbone interact. energy: -1.655 local terms energy: -244.433966 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -724.842818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.842818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.185925 (E_RNA) where: Base-Base interactions energy: -483.286 where: short stacking energy: -216.045 Base-Backbone interact. energy: -0.875 local terms energy: -243.024200 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -686.928119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.928119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.822085 (E_RNA) where: Base-Base interactions energy: -461.976 where: short stacking energy: -192.112 Base-Backbone interact. energy: -1.213 local terms energy: -225.632539 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -648.993920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.993920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.923289 (E_RNA) where: Base-Base interactions energy: -449.520 where: short stacking energy: -195.722 Base-Backbone interact. energy: -0.479 local terms energy: -200.923673 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -607.306535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.306535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.147052 (E_RNA) where: Base-Base interactions energy: -410.119 where: short stacking energy: -175.466 Base-Backbone interact. energy: -1.814 local terms energy: -197.214085 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -588.680471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.680471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.692704 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -176.070 Base-Backbone interact. energy: 1.689 local terms energy: -201.166968 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -563.297754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.297754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.131098 (E_RNA) where: Base-Base interactions energy: -397.696 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.879 local terms energy: -168.555550 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -552.267456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587781 (E_RNA) where: Base-Base interactions energy: -384.622 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.722 local terms energy: -170.243616 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -504.350517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.350517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.336092 (E_RNA) where: Base-Base interactions energy: -340.412 where: short stacking energy: -127.428 Base-Backbone interact. energy: 0.416 local terms energy: -167.340467 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -779.020353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.020353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.173354 (E_RNA) where: Base-Base interactions energy: -522.522 where: short stacking energy: -216.941 Base-Backbone interact. energy: 0.055 local terms energy: -258.707008 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -69.581 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -735.800754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.800754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.578159 (E_RNA) where: Base-Base interactions energy: -491.398 where: short stacking energy: -213.471 Base-Backbone interact. energy: -0.836 local terms energy: -247.343987 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -59.996 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -697.580373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.580373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.819124 (E_RNA) where: Base-Base interactions energy: -467.910 where: short stacking energy: -211.925 Base-Backbone interact. energy: 0.873 local terms energy: -233.781733 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -694.270903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.270903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.249824 (E_RNA) where: Base-Base interactions energy: -485.992 where: short stacking energy: -200.023 Base-Backbone interact. energy: -0.919 local terms energy: -210.338971 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -57.190 Dist. restrs. and SS energy: 2.979 (S_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: 394 Temperature: 1.100000 Total energy: -632.103428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.103428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.502755 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -164.335 Base-Backbone interact. energy: 0.609 local terms energy: -226.227944 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -653.052148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.052148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.137201 (E_RNA) where: Base-Base interactions energy: -451.227 where: short stacking energy: -209.968 Base-Backbone interact. energy: 1.073 local terms energy: -204.983513 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -604.241670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.241670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207861 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.348 local terms energy: -198.441214 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -582.037572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.037572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.683586 (E_RNA) where: Base-Base interactions energy: -392.076 where: short stacking energy: -168.512 Base-Backbone interact. energy: 0.624 local terms energy: -192.230716 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -585.961319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.961319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.806780 (E_RNA) where: Base-Base interactions energy: -403.191 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.468 local terms energy: -187.147359 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -512.900598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.900598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.606620 (E_RNA) where: Base-Base interactions energy: -356.164 where: short stacking energy: -147.183 Base-Backbone interact. energy: 0.904 local terms energy: -165.346680 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 7.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -764.992250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.992250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.112895 (E_RNA) where: Base-Base interactions energy: -532.694 where: short stacking energy: -217.173 Base-Backbone interact. energy: -1.885 local terms energy: -232.533582 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -64.932 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -731.630857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.630857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.419989 (E_RNA) where: Base-Base interactions energy: -502.155 where: short stacking energy: -206.200 Base-Backbone interact. energy: -0.380 local terms energy: -231.885704 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -689.048090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.048090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.694665 (E_RNA) where: Base-Base interactions energy: -484.854 where: short stacking energy: -198.410 Base-Backbone interact. energy: 1.381 local terms energy: -208.221984 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -675.500068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.500068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.937850 (E_RNA) where: Base-Base interactions energy: -456.157 where: short stacking energy: -186.910 Base-Backbone interact. energy: -0.563 local terms energy: -221.217909 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -642.379846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.379846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.529879 (E_RNA) where: Base-Base interactions energy: -442.651 where: short stacking energy: -189.442 Base-Backbone interact. energy: 0.374 local terms energy: -202.252786 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -649.904540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.904540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.701574 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -197.092 Base-Backbone interact. energy: -0.310 local terms energy: -207.297116 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -597.716197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.465543 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.466 local terms energy: -197.145510 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -561.385378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.385378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.298415 (E_RNA) where: Base-Base interactions energy: -390.155 where: short stacking energy: -164.404 Base-Backbone interact. energy: 1.452 local terms energy: -174.594882 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -588.634839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.634839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528542 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.067 local terms energy: -191.896768 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -505.051114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.051114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.676023 (E_RNA) where: Base-Base interactions energy: -332.730 where: short stacking energy: -122.848 Base-Backbone interact. energy: 3.721 local terms energy: -179.667106 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -734.338010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.338010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.486647 (E_RNA) where: Base-Base interactions energy: -495.984 where: short stacking energy: -202.403 Base-Backbone interact. energy: -1.108 local terms energy: -240.394481 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -56.817 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -765.766735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.766735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.512062 (E_RNA) where: Base-Base interactions energy: -525.352 where: short stacking energy: -207.747 Base-Backbone interact. energy: -0.193 local terms energy: -242.966913 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -65.343 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -723.831101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.831101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.814468 (E_RNA) where: Base-Base interactions energy: -492.273 where: short stacking energy: -205.902 Base-Backbone interact. energy: -1.529 local terms energy: -232.012787 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -58.190 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -668.768930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.768930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.031958 (E_RNA) where: Base-Base interactions energy: -447.132 where: short stacking energy: -203.638 Base-Backbone interact. energy: -0.561 local terms energy: -223.339419 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -53.635 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -653.460190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.460190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.046482 (E_RNA) where: Base-Base interactions energy: -430.079 where: short stacking energy: -185.252 Base-Backbone interact. energy: 0.378 local terms energy: -226.345833 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -611.709050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.709050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.237857 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -164.294 Base-Backbone interact. energy: 0.527 local terms energy: -203.639699 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -579.366709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166706 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.214 local terms energy: -188.121484 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -578.175637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.175637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.009305 (E_RNA) where: Base-Base interactions energy: -384.696 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.591 local terms energy: -195.722347 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. 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: -537.516097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.184836 (E_RNA) where: Base-Base interactions energy: -353.563 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.537 local terms energy: -188.085234 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -517.441491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.441491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.589085 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -145.647 Base-Backbone interact. energy: 0.236 local terms energy: -150.491546 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -742.367228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.367228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.514408 (E_RNA) where: Base-Base interactions energy: -500.359 where: short stacking energy: -204.609 Base-Backbone interact. energy: 0.236 local terms energy: -245.391253 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -65.365 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -788.776659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.776659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.113955 (E_RNA) where: Base-Base interactions energy: -546.679 where: short stacking energy: -222.796 Base-Backbone interact. energy: -1.903 local terms energy: -242.531465 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -694.034984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.034984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.928412 (E_RNA) where: Base-Base interactions energy: -479.065 where: short stacking energy: -209.496 Base-Backbone interact. energy: -0.587 local terms energy: -215.276458 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -60.612 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -672.181214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.181214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.968239 (E_RNA) where: Base-Base interactions energy: -455.234 where: short stacking energy: -192.611 Base-Backbone interact. energy: 1.151 local terms energy: -219.885271 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -653.274853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.274853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.254162 (E_RNA) where: Base-Base interactions energy: -443.180 where: short stacking energy: -191.942 Base-Backbone interact. energy: -1.619 local terms energy: -210.455048 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -619.046522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.046522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.920116 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.388 local terms energy: -209.704488 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -582.148753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.148753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.425257 (E_RNA) where: Base-Base interactions energy: -399.740 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.669 local terms energy: -184.016879 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -562.155749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568841 (E_RNA) where: Base-Base interactions energy: -387.726 where: short stacking energy: -159.565 Base-Backbone interact. energy: -1.080 local terms energy: -175.762863 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -535.903594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.903594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.107080 (E_RNA) where: Base-Base interactions energy: -356.677 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.463 local terms energy: -182.967096 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -509.405650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.405650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.773845 (E_RNA) where: Base-Base interactions energy: -350.476 where: short stacking energy: -140.224 Base-Backbone interact. energy: 1.153 local terms energy: -163.450528 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -777.868136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.868136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.216972 (E_RNA) where: Base-Base interactions energy: -540.186 where: short stacking energy: -220.097 Base-Backbone interact. energy: -1.283 local terms energy: -237.747820 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -63.525 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -721.942786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.942786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.638638 (E_RNA) where: Base-Base interactions energy: -506.570 where: short stacking energy: -204.287 Base-Backbone interact. energy: -0.913 local terms energy: -218.155611 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -709.636787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.636787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.678744 (E_RNA) where: Base-Base interactions energy: -472.478 where: short stacking energy: -202.449 Base-Backbone interact. energy: -1.278 local terms energy: -236.922695 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -699.161021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.161021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.251709 (E_RNA) where: Base-Base interactions energy: -477.491 where: short stacking energy: -224.586 Base-Backbone interact. energy: 0.093 local terms energy: -224.853894 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -628.986022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.986022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.291059 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.625 local terms energy: -216.069747 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -624.240506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.240506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.203159 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -176.699 Base-Backbone interact. energy: -0.429 local terms energy: -189.041291 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -594.284863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.284863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.280150 (E_RNA) where: Base-Base interactions energy: -406.858 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.700 local terms energy: -188.722128 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -576.424143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.424143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.386756 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.155 local terms energy: -170.183857 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -555.004406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391920 (E_RNA) where: Base-Base interactions energy: -364.609 where: short stacking energy: -149.350 Base-Backbone interact. energy: 1.278 local terms energy: -194.060910 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -512.650649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.650649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.629555 (E_RNA) where: Base-Base interactions energy: -350.193 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.153 local terms energy: -166.283753 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -772.299418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.299418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.959448 (E_RNA) where: Base-Base interactions energy: -533.667 where: short stacking energy: -225.876 Base-Backbone interact. energy: -2.780 local terms energy: -237.513164 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -66.412 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -731.432117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.432117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.126517 (E_RNA) where: Base-Base interactions energy: -497.069 where: short stacking energy: -196.684 Base-Backbone interact. energy: -1.016 local terms energy: -237.041830 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -58.414 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -687.240367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.240367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.405639 (E_RNA) where: Base-Base interactions energy: -459.409 where: short stacking energy: -200.251 Base-Backbone interact. energy: -0.527 local terms energy: -229.469671 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -659.865559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.865559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.493273 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -186.840 Base-Backbone interact. energy: 0.109 local terms energy: -221.517810 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -654.646034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.646034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.429263 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -196.700 Base-Backbone interact. energy: 1.404 local terms energy: -210.965653 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -631.656235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.656235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.749894 (E_RNA) where: Base-Base interactions energy: -434.100 where: short stacking energy: -176.310 Base-Backbone interact. energy: 0.302 local terms energy: -198.952346 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -630.959880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.959880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.269603 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -182.048 Base-Backbone interact. energy: -0.970 local terms energy: -208.433980 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -567.231742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.231742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.004723 (E_RNA) where: Base-Base interactions energy: -384.793 where: short stacking energy: -178.759 Base-Backbone interact. energy: -0.273 local terms energy: -185.938079 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -572.689553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.202048 (E_RNA) where: Base-Base interactions energy: -413.682 where: short stacking energy: -165.186 Base-Backbone interact. energy: 0.757 local terms energy: -162.276787 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -498.789872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.789872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.795871 (E_RNA) where: Base-Base interactions energy: -339.075 where: short stacking energy: -129.987 Base-Backbone interact. energy: -1.536 local terms energy: -161.184491 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -773.344451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.344451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.377469 (E_RNA) where: Base-Base interactions energy: -539.839 where: short stacking energy: -221.603 Base-Backbone interact. energy: -1.894 local terms energy: -233.645058 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -744.812124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.812124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.960414 (E_RNA) where: Base-Base interactions energy: -512.113 where: short stacking energy: -236.411 Base-Backbone interact. energy: -0.866 local terms energy: -234.980691 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -61.398 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -681.201241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.201241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.635134 (E_RNA) where: Base-Base interactions energy: -462.063 where: short stacking energy: -208.447 Base-Backbone interact. energy: -0.998 local terms energy: -220.574094 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -645.225436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.225436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.474259 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -184.974 Base-Backbone interact. energy: -0.823 local terms energy: -207.615504 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -621.526434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.526434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.783664 (E_RNA) where: Base-Base interactions energy: -412.085 where: short stacking energy: -171.010 Base-Backbone interact. energy: -1.817 local terms energy: -209.881953 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -620.140388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.140388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.067763 (E_RNA) where: Base-Base interactions energy: -434.647 where: short stacking energy: -177.716 Base-Backbone interact. energy: -0.473 local terms energy: -186.948200 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -605.083531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.083531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.187613 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -163.278 Base-Backbone interact. energy: 4.873 local terms energy: -193.691639 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -573.463218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.415575 (E_RNA) where: Base-Base interactions energy: -388.304 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.522 local terms energy: -186.589798 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -564.078081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.078081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.559691 (E_RNA) where: Base-Base interactions energy: -385.701 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.432 local terms energy: -180.426659 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -491.033725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.033725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.048894 (E_RNA) where: Base-Base interactions energy: -330.930 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.638 local terms energy: -162.481137 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -774.028933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.028933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.127556 (E_RNA) where: Base-Base interactions energy: -529.255 where: short stacking energy: -214.871 Base-Backbone interact. energy: -2.259 local terms energy: -244.614336 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -64.203 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -760.402267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.402267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.782248 (E_RNA) where: Base-Base interactions energy: -519.944 where: short stacking energy: -216.394 Base-Backbone interact. energy: -0.473 local terms energy: -243.365120 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -67.152 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -688.739179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.739179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.437848 (E_RNA) where: Base-Base interactions energy: -475.667 where: short stacking energy: -204.225 Base-Backbone interact. energy: 1.405 local terms energy: -217.176656 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -672.914136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.914136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.251510 (E_RNA) where: Base-Base interactions energy: -472.057 where: short stacking energy: -213.440 Base-Backbone interact. energy: -0.448 local terms energy: -202.746906 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -57.497 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -623.438808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.438808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.982871 (E_RNA) where: Base-Base interactions energy: -438.701 where: short stacking energy: -171.347 Base-Backbone interact. energy: 6.838 local terms energy: -194.120277 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -615.905987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.905987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.175797 (E_RNA) where: Base-Base interactions energy: -423.098 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.597 local terms energy: -194.480587 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -584.911751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.911751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383383 (E_RNA) where: Base-Base interactions energy: -396.921 where: short stacking energy: -169.715 Base-Backbone interact. energy: 0.646 local terms energy: -191.108903 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -565.329806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.024202 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -148.648 Base-Backbone interact. energy: -1.784 local terms energy: -183.440650 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -545.078701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.083427 (E_RNA) where: Base-Base interactions energy: -372.202 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.484 local terms energy: -174.397511 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -481.529058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.529058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.260629 (E_RNA) where: Base-Base interactions energy: -329.262 where: short stacking energy: -123.130 Base-Backbone interact. energy: -1.106 local terms energy: -158.893100 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -765.916624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.916624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.477722 (E_RNA) where: Base-Base interactions energy: -530.456 where: short stacking energy: -226.830 Base-Backbone interact. energy: -1.876 local terms energy: -237.145476 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -65.272 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -758.929772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.929772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.094552 (E_RNA) where: Base-Base interactions energy: -529.380 where: short stacking energy: -201.902 Base-Backbone interact. energy: 0.712 local terms energy: -232.426821 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -705.874155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.874155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.117781 (E_RNA) where: Base-Base interactions energy: -474.494 where: short stacking energy: -200.742 Base-Backbone interact. energy: -0.717 local terms energy: -232.906843 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -64.981 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -657.290976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.290976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.821115 (E_RNA) where: Base-Base interactions energy: -447.996 where: short stacking energy: -191.440 Base-Backbone interact. energy: -1.500 local terms energy: -210.325068 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -56.911 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -658.953104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.953104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.253124 (E_RNA) where: Base-Base interactions energy: -451.491 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.673 local terms energy: -209.089641 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -617.643545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.643545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.198357 (E_RNA) where: Base-Base interactions energy: -415.689 where: short stacking energy: -184.806 Base-Backbone interact. energy: 0.253 local terms energy: -204.761866 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -55.081 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -626.094932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.094932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.927356 (E_RNA) where: Base-Base interactions energy: -425.218 where: short stacking energy: -188.345 Base-Backbone interact. energy: 0.248 local terms energy: -202.958128 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -529.201125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.201125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.564493 (E_RNA) where: Base-Base interactions energy: -351.168 where: short stacking energy: -131.427 Base-Backbone interact. energy: 1.297 local terms energy: -181.693151 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -500.373028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.373028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.952417 (E_RNA) where: Base-Base interactions energy: -322.578 where: short stacking energy: -143.166 Base-Backbone interact. energy: -1.374 local terms energy: -181.000563 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -535.618179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.618179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.411023 (E_RNA) where: Base-Base interactions energy: -358.879 where: short stacking energy: -141.161 Base-Backbone interact. energy: 0.047 local terms energy: -179.578817 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -746.993907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.993907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.762103 (E_RNA) where: Base-Base interactions energy: -509.490 where: short stacking energy: -214.348 Base-Backbone interact. energy: -0.716 local terms energy: -240.555382 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -762.725388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.725388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.710184 (E_RNA) where: Base-Base interactions energy: -531.363 where: short stacking energy: -204.257 Base-Backbone interact. energy: -2.145 local terms energy: -232.201957 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -65.819 Dist. restrs. and SS energy: 2.985 (S_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: 403 Temperature: 1.000000 Total energy: -688.189313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.189313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.269218 (E_RNA) where: Base-Base interactions energy: -476.769 where: short stacking energy: -191.457 Base-Backbone interact. energy: 1.311 local terms energy: -214.811685 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -675.880013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.880013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.822918 (E_RNA) where: Base-Base interactions energy: -467.379 where: short stacking energy: -192.332 Base-Backbone interact. energy: -1.362 local terms energy: -209.082037 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -635.868454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.868454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.564213 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.063 local terms energy: -212.812225 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -636.615499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.615499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.764755 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -184.064 Base-Backbone interact. energy: 0.759 local terms energy: -212.511977 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -578.073181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.073181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.597004 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -159.657 Base-Backbone interact. energy: 2.396 local terms energy: -188.993196 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -551.427471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.427471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.788470 (E_RNA) where: Base-Base interactions energy: -360.203 where: short stacking energy: -146.002 Base-Backbone interact. energy: -0.785 local terms energy: -191.800786 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -525.511189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.511189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.158893 (E_RNA) where: Base-Base interactions energy: -343.100 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.716 local terms energy: -184.342440 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -514.274428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.274428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.682933 (E_RNA) where: Base-Base interactions energy: -361.648 where: short stacking energy: -136.196 Base-Backbone interact. energy: -0.486 local terms energy: -155.549085 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -789.363521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.363521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.859284 (E_RNA) where: Base-Base interactions energy: -546.483 where: short stacking energy: -219.440 Base-Backbone interact. energy: -2.716 local terms energy: -242.660240 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -65.928 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -723.762705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.762705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.822995 (E_RNA) where: Base-Base interactions energy: -494.682 where: short stacking energy: -225.876 Base-Backbone interact. energy: -1.072 local terms energy: -231.068757 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -702.478257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.478257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.011628 (E_RNA) where: Base-Base interactions energy: -484.313 where: short stacking energy: -205.913 Base-Backbone interact. energy: -0.476 local terms energy: -220.223393 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -667.353978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.353978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.406606 (E_RNA) where: Base-Base interactions energy: -451.976 where: short stacking energy: -201.660 Base-Backbone interact. energy: -0.678 local terms energy: -216.753430 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -656.319115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.319115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.923828 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -203.813 Base-Backbone interact. energy: -0.225 local terms energy: -209.756113 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -609.595162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.595162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.141231 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -166.879 Base-Backbone interact. energy: 1.240 local terms energy: -195.589056 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -583.170673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.170673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.136114 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.430 local terms energy: -205.906001 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 2.965 (S_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: -559.092679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.416083 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -166.126 Base-Backbone interact. energy: 0.383 local terms energy: -185.567023 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -564.210842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.210842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194818 (E_RNA) where: Base-Base interactions energy: -402.194 where: short stacking energy: -166.608 Base-Backbone interact. energy: -1.480 local terms energy: -163.520232 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. 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: -467.594521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.594521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.395223 (E_RNA) where: Base-Base interactions energy: -321.937 where: short stacking energy: -122.491 Base-Backbone interact. energy: 2.778 local terms energy: -155.236927 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -778.993708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.993708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.947964 (E_RNA) where: Base-Base interactions energy: -537.552 where: short stacking energy: -209.243 Base-Backbone interact. energy: -3.244 local terms energy: -240.151714 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -732.870341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.870341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.010194 (E_RNA) where: Base-Base interactions energy: -504.062 where: short stacking energy: -202.510 Base-Backbone interact. energy: -1.344 local terms energy: -231.604575 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -57.529 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -700.033061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.033061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.265283 (E_RNA) where: Base-Base interactions energy: -466.682 where: short stacking energy: -191.611 Base-Backbone interact. energy: -1.172 local terms energy: -234.410893 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -58.505 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -677.716602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.716602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.715627 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -179.641 Base-Backbone interact. energy: -2.348 local terms energy: -240.107932 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -666.193764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.193764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.332987 (E_RNA) where: Base-Base interactions energy: -439.763 where: short stacking energy: -186.552 Base-Backbone interact. energy: -0.799 local terms energy: -227.771062 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -612.668563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.668563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.533570 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -179.932 Base-Backbone interact. energy: -0.291 local terms energy: -180.227539 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -577.158574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.158574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433402 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.522 local terms energy: -195.087833 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -573.139587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.139587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262090 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -168.666 Base-Backbone interact. energy: 1.011 local terms energy: -166.324357 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -524.997679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.997679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.099381 (E_RNA) where: Base-Base interactions energy: -366.391 where: short stacking energy: -147.177 Base-Backbone interact. energy: 1.799 local terms energy: -167.507717 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. 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: -504.704201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.704201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.643375 (E_RNA) where: Base-Base interactions energy: -348.195 where: short stacking energy: -132.108 Base-Backbone interact. energy: -0.847 local terms energy: -157.600910 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -793.996455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.996455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.861569 (E_RNA) where: Base-Base interactions energy: -537.110 where: short stacking energy: -226.300 Base-Backbone interact. energy: -1.603 local terms energy: -257.148748 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -69.187 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -727.693027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.693027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.446511 (E_RNA) where: Base-Base interactions energy: -509.043 where: short stacking energy: -192.470 Base-Backbone interact. energy: -1.421 local terms energy: -220.982438 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 3.753 (S_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: 406 Temperature: 1.000000 Total energy: -708.803668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.803668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.527178 (E_RNA) where: Base-Base interactions energy: -466.280 where: short stacking energy: -199.698 Base-Backbone interact. energy: -0.542 local terms energy: -244.705296 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -61.733 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -695.346695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.346695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.372727 (E_RNA) where: Base-Base interactions energy: -472.158 where: short stacking energy: -197.088 Base-Backbone interact. energy: 1.016 local terms energy: -227.229815 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -661.756890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.756890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.004226 (E_RNA) where: Base-Base interactions energy: -458.797 where: short stacking energy: -193.709 Base-Backbone interact. energy: 1.013 local terms energy: -206.220173 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -635.067107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.067107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.881504 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -178.376 Base-Backbone interact. energy: -0.984 local terms energy: -211.193527 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -598.487851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.487851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.352768 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.741 local terms energy: -176.358391 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -560.316499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.026023 (E_RNA) where: Base-Base interactions energy: -392.332 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.270 local terms energy: -170.423737 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -560.634939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.634939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448803 (E_RNA) where: Base-Base interactions energy: -376.722 where: short stacking energy: -141.791 Base-Backbone interact. energy: 0.869 local terms energy: -186.596236 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -497.604809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.604809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.329595 (E_RNA) where: Base-Base interactions energy: -327.644 where: short stacking energy: -134.612 Base-Backbone interact. energy: 2.964 local terms energy: -175.649405 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -780.840035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.840035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.384114 (E_RNA) where: Base-Base interactions energy: -543.987 where: short stacking energy: -213.313 Base-Backbone interact. energy: -1.613 local terms energy: -237.784719 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -67.567 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -762.253669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.253669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.353600 (E_RNA) where: Base-Base interactions energy: -547.839 where: short stacking energy: -204.648 Base-Backbone interact. energy: 0.482 local terms energy: -217.996087 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -674.141379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.141379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.900605 (E_RNA) where: Base-Base interactions energy: -461.870 where: short stacking energy: -198.563 Base-Backbone interact. energy: 1.972 local terms energy: -217.003304 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -693.852221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.852221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.568441 (E_RNA) where: Base-Base interactions energy: -475.593 where: short stacking energy: -193.271 Base-Backbone interact. energy: 3.054 local terms energy: -224.029698 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -652.602512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.602512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.000620 (E_RNA) where: Base-Base interactions energy: -459.108 where: short stacking energy: -186.500 Base-Backbone interact. energy: -1.449 local terms energy: -194.443002 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -632.792371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.792371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.170173 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -165.578 Base-Backbone interact. energy: 7.330 local terms energy: -214.873307 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -622.725539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.725539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.043150 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -163.241 Base-Backbone interact. energy: 0.247 local terms energy: -187.969219 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -547.986089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.986089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188911 (E_RNA) where: Base-Base interactions energy: -378.639 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.494 local terms energy: -173.054958 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 4.203 (S_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: 407 Temperature: 1.300000 Total energy: -536.478839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.478839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.034402 (E_RNA) where: Base-Base interactions energy: -352.180 where: short stacking energy: -147.849 Base-Backbone interact. energy: -0.039 local terms energy: -185.815632 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -522.585547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.585547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.450512 (E_RNA) where: Base-Base interactions energy: -353.317 where: short stacking energy: -143.576 Base-Backbone interact. energy: -1.258 local terms energy: -171.875320 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -779.364464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.364464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.682810 (E_RNA) where: Base-Base interactions energy: -541.467 where: short stacking energy: -216.079 Base-Backbone interact. energy: -2.750 local terms energy: -238.465448 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -734.129464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.129464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.118496 (E_RNA) where: Base-Base interactions energy: -514.781 where: short stacking energy: -204.876 Base-Backbone interact. energy: -1.523 local terms energy: -220.814263 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -683.950731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.950731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.180369 (E_RNA) where: Base-Base interactions energy: -467.333 where: short stacking energy: -193.489 Base-Backbone interact. energy: 0.875 local terms energy: -218.722022 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -56.554 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -690.946451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.946451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.443254 (E_RNA) where: Base-Base interactions energy: -466.732 where: short stacking energy: -215.140 Base-Backbone interact. energy: 1.644 local terms energy: -228.355741 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -66.727 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -658.728642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.728642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.987018 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -186.562 Base-Backbone interact. energy: 0.641 local terms energy: -225.354236 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -616.117370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.117370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.818557 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -175.518 Base-Backbone interact. energy: 0.288 local terms energy: -192.824109 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -607.049458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.049458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.954765 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.173 local terms energy: -186.514001 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -555.507144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.507144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.301835 (E_RNA) where: Base-Base interactions energy: -372.230 where: short stacking energy: -150.510 Base-Backbone interact. energy: -1.092 local terms energy: -186.979289 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -529.088387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.088387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.729190 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.927 local terms energy: -168.592078 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -492.512612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.512612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.161910 (E_RNA) where: Base-Base interactions energy: -336.470 where: short stacking energy: -120.103 Base-Backbone interact. energy: -0.021 local terms energy: -157.670038 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -787.629463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.629463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.787969 (E_RNA) where: Base-Base interactions energy: -539.204 where: short stacking energy: -210.417 Base-Backbone interact. energy: -3.053 local terms energy: -246.531118 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -736.996820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.996820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.480898 (E_RNA) where: Base-Base interactions energy: -514.893 where: short stacking energy: -198.061 Base-Backbone interact. energy: -0.527 local terms energy: -225.060840 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 3.484 (S_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: 409 Temperature: 1.000000 Total energy: -712.459991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.459991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.470147 (E_RNA) where: Base-Base interactions energy: -491.842 where: short stacking energy: -206.879 Base-Backbone interact. energy: -0.513 local terms energy: -222.114500 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -56.314 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -691.889021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.889021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.345946 (E_RNA) where: Base-Base interactions energy: -464.985 where: short stacking energy: -205.529 Base-Backbone interact. energy: 0.662 local terms energy: -233.023391 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -627.223471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.223471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.896758 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -185.265 Base-Backbone interact. energy: 1.896 local terms energy: -198.407956 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -618.585793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.585793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.842342 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -172.311 Base-Backbone interact. energy: -1.311 local terms energy: -205.382151 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -606.943704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.943704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.110111 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.430 local terms energy: -197.459899 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -582.453106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290180 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.277 local terms energy: -169.111460 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -507.478175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.478175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.139417 (E_RNA) where: Base-Base interactions energy: -339.525 where: short stacking energy: -129.247 Base-Backbone interact. energy: -1.221 local terms energy: -171.393319 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 4.661 (S_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: 409 Temperature: 1.350000 Total energy: -492.106454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.106454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.646911 (E_RNA) where: Base-Base interactions energy: -326.585 where: short stacking energy: -128.489 Base-Backbone interact. energy: -0.820 local terms energy: -170.242192 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -787.633397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.633397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.702546 (E_RNA) where: Base-Base interactions energy: -534.935 where: short stacking energy: -215.749 Base-Backbone interact. energy: -0.903 local terms energy: -254.864074 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -728.912096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.912096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.520668 (E_RNA) where: Base-Base interactions energy: -506.995 where: short stacking energy: -196.595 Base-Backbone interact. energy: -0.805 local terms energy: -224.719987 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -711.646018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.646018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.850136 (E_RNA) where: Base-Base interactions energy: -487.943 where: short stacking energy: -200.302 Base-Backbone interact. energy: 0.139 local terms energy: -225.045868 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -670.980151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.980151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.782269 (E_RNA) where: Base-Base interactions energy: -444.855 where: short stacking energy: -196.735 Base-Backbone interact. energy: -1.704 local terms energy: -226.223351 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -622.716272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.716272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.783316 (E_RNA) where: Base-Base interactions energy: -423.217 where: short stacking energy: -183.702 Base-Backbone interact. energy: -0.082 local terms energy: -202.483893 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -622.307105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.307105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.235471 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -178.857 Base-Backbone interact. energy: -1.596 local terms energy: -185.764514 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -598.586092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.778063 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -163.772 Base-Backbone interact. energy: 0.534 local terms energy: -195.024965 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -569.622408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.622408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.750468 (E_RNA) where: Base-Base interactions energy: -387.588 where: short stacking energy: -170.149 Base-Backbone interact. energy: -1.181 local terms energy: -183.981156 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -503.499749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.499749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.943714 (E_RNA) where: Base-Base interactions energy: -341.705 where: short stacking energy: -138.502 Base-Backbone interact. energy: -0.628 local terms energy: -172.610566 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 11.444 (S_DIST_RNA) chem. 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: -526.843611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.843611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.253133 (E_RNA) where: Base-Base interactions energy: -348.880 where: short stacking energy: -148.376 Base-Backbone interact. energy: 0.417 local terms energy: -183.789300 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -787.058411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.058411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.486743 (E_RNA) where: Base-Base interactions energy: -550.957 where: short stacking energy: -224.240 Base-Backbone interact. energy: -1.961 local terms energy: -236.568362 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -749.144670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.144670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.809799 (E_RNA) where: Base-Base interactions energy: -503.365 where: short stacking energy: -214.040 Base-Backbone interact. energy: -1.294 local terms energy: -247.150613 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -694.925692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.925692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.578448 (E_RNA) where: Base-Base interactions energy: -455.659 where: short stacking energy: -190.327 Base-Backbone interact. energy: -1.170 local terms energy: -240.749661 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -690.439050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.439050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.784274 (E_RNA) where: Base-Base interactions energy: -471.386 where: short stacking energy: -198.999 Base-Backbone interact. energy: 2.735 local terms energy: -225.133914 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -660.685335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.685335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.337702 (E_RNA) where: Base-Base interactions energy: -446.136 where: short stacking energy: -187.267 Base-Backbone interact. energy: 0.748 local terms energy: -216.950461 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -55.088 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -630.357950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.357950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.462587 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.282 local terms energy: -204.994605 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -617.642478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.642478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.821914 (E_RNA) where: Base-Base interactions energy: -414.726 where: short stacking energy: -172.977 Base-Backbone interact. energy: -1.042 local terms energy: -203.053987 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -546.228701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.228701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674997 (E_RNA) where: Base-Base interactions energy: -368.630 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.862 local terms energy: -180.183162 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -562.614200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.614200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754426 (E_RNA) where: Base-Base interactions energy: -364.423 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.521 local terms energy: -200.810219 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -512.028863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.028863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.181812 (E_RNA) where: Base-Base interactions energy: -370.136 where: short stacking energy: -134.802 Base-Backbone interact. energy: 2.335 local terms energy: -148.379999 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -781.880438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.880438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.475460 (E_RNA) where: Base-Base interactions energy: -541.481 where: short stacking energy: -205.468 Base-Backbone interact. energy: -1.850 local terms energy: -240.144582 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -724.062138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.062138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.097045 (E_RNA) where: Base-Base interactions energy: -496.431 where: short stacking energy: -214.072 Base-Backbone interact. energy: 0.793 local terms energy: -231.458797 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -707.358290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.358290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.798593 (E_RNA) where: Base-Base interactions energy: -484.735 where: short stacking energy: -218.919 Base-Backbone interact. energy: -1.635 local terms energy: -224.427799 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -61.064 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -656.357928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.357928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.873683 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -186.417 Base-Backbone interact. energy: -0.686 local terms energy: -224.549676 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -643.990556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.990556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.748855 (E_RNA) where: Base-Base interactions energy: -449.105 where: short stacking energy: -175.647 Base-Backbone interact. energy: -1.294 local terms energy: -196.350004 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -55.673 Dist. restrs. and SS energy: 2.758 (S_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: 412 Temperature: 1.150000 Total energy: -641.940380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.940380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.411461 (E_RNA) where: Base-Base interactions energy: -445.586 where: short stacking energy: -177.070 Base-Backbone interact. energy: -0.574 local terms energy: -198.251496 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -609.404423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.404423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.608542 (E_RNA) where: Base-Base interactions energy: -395.623 where: short stacking energy: -178.527 Base-Backbone interact. energy: -1.250 local terms energy: -214.734609 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 2.204 (S_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: 412 Temperature: 1.250000 Total energy: -553.921945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.921945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.699843 (E_RNA) where: Base-Base interactions energy: -382.535 where: short stacking energy: -169.336 Base-Backbone interact. energy: -1.380 local terms energy: -174.785562 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -552.854670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.854670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.786416 (E_RNA) where: Base-Base interactions energy: -376.629 where: short stacking energy: -150.766 Base-Backbone interact. energy: -1.005 local terms energy: -177.152354 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -504.325378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.325378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.074211 (E_RNA) where: Base-Base interactions energy: -344.163 where: short stacking energy: -132.333 Base-Backbone interact. energy: -1.060 local terms energy: -159.850881 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -775.313621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.313621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.495331 (E_RNA) where: Base-Base interactions energy: -532.696 where: short stacking energy: -222.582 Base-Backbone interact. energy: -1.041 local terms energy: -243.758273 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -65.662 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -749.560241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.560241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.173657 (E_RNA) where: Base-Base interactions energy: -512.300 where: short stacking energy: -227.008 Base-Backbone interact. energy: -0.439 local terms energy: -239.434604 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -67.314 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -709.064264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.064264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.269526 (E_RNA) where: Base-Base interactions energy: -495.901 where: short stacking energy: -201.875 Base-Backbone interact. energy: 0.726 local terms energy: -217.094218 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -55.300 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -679.204599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.204599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.806138 (E_RNA) where: Base-Base interactions energy: -463.210 where: short stacking energy: -190.233 Base-Backbone interact. energy: -0.720 local terms energy: -216.875504 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -659.847548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.847548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.952677 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -180.829 Base-Backbone interact. energy: 0.756 local terms energy: -226.406864 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -641.030763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.030763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.545674 (E_RNA) where: Base-Base interactions energy: -438.264 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.342 local terms energy: -204.940000 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -567.568668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.568668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.109776 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -157.949 Base-Backbone interact. energy: 0.117 local terms energy: -195.347218 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 4.541 (S_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: 413 Temperature: 1.250000 Total energy: -569.485612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.485612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.101537 (E_RNA) where: Base-Base interactions energy: -382.238 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.274 local terms energy: -189.589849 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -535.308820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.308820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222779 (E_RNA) where: Base-Base interactions energy: -370.712 where: short stacking energy: -141.622 Base-Backbone interact. energy: -1.858 local terms energy: -166.652238 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -520.201426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.201426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.340845 (E_RNA) where: Base-Base interactions energy: -359.455 where: short stacking energy: -153.720 Base-Backbone interact. energy: -1.254 local terms energy: -161.631781 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -776.049786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.049786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.390882 (E_RNA) where: Base-Base interactions energy: -519.778 where: short stacking energy: -213.393 Base-Backbone interact. energy: -2.783 local terms energy: -254.829108 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -70.136 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -753.454177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.454177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.509574 (E_RNA) where: Base-Base interactions energy: -507.070 where: short stacking energy: -205.909 Base-Backbone interact. energy: 1.593 local terms energy: -251.032719 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -715.072268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.072268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.539304 (E_RNA) where: Base-Base interactions energy: -478.776 where: short stacking energy: -194.938 Base-Backbone interact. energy: -1.258 local terms energy: -236.505596 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -684.739261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.739261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.510395 (E_RNA) where: Base-Base interactions energy: -475.569 where: short stacking energy: -197.942 Base-Backbone interact. energy: -0.970 local terms energy: -210.971362 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -55.836 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -645.654584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.654584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.310755 (E_RNA) where: Base-Base interactions energy: -437.686 where: short stacking energy: -187.087 Base-Backbone interact. energy: -0.532 local terms energy: -211.092440 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -641.423888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.423888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.919295 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -177.878 Base-Backbone interact. energy: -1.982 local terms energy: -211.607080 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -620.576763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.576763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.180603 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -167.598 Base-Backbone interact. energy: -1.833 local terms energy: -197.492018 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -571.487469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.487469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.879454 (E_RNA) where: Base-Base interactions energy: -393.813 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.986 local terms energy: -179.080308 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -552.780829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.780829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.841827 (E_RNA) where: Base-Base interactions energy: -371.451 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.958 local terms energy: -183.432783 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -524.320050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.377717 (E_RNA) where: Base-Base interactions energy: -361.470 where: short stacking energy: -137.834 Base-Backbone interact. energy: -1.460 local terms energy: -164.446858 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -782.682335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.682335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.033374 (E_RNA) where: Base-Base interactions energy: -544.565 where: short stacking energy: -218.203 Base-Backbone interact. energy: 1.746 local terms energy: -242.214561 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -65.672 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -749.512864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.512864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.027535 (E_RNA) where: Base-Base interactions energy: -514.611 where: short stacking energy: -207.714 Base-Backbone interact. energy: -0.752 local terms energy: -236.664040 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -59.757 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -691.574133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.574133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.319476 (E_RNA) where: Base-Base interactions energy: -454.818 where: short stacking energy: -210.382 Base-Backbone interact. energy: -0.216 local terms energy: -238.285003 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -60.953 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -693.201170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.201170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.333215 (E_RNA) where: Base-Base interactions energy: -474.502 where: short stacking energy: -188.783 Base-Backbone interact. energy: -0.040 local terms energy: -220.791000 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -55.995 Dist. restrs. and SS energy: 2.132 (S_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: -649.631137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.631137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.197982 (E_RNA) where: Base-Base interactions energy: -458.581 where: short stacking energy: -183.668 Base-Backbone interact. energy: 7.289 local terms energy: -200.905812 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -658.471568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.471568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.171299 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -180.085 Base-Backbone interact. energy: -1.150 local terms energy: -217.766120 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -617.211934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.211934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.427495 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -172.012 Base-Backbone interact. energy: -2.011 local terms energy: -195.907322 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -573.800171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.800171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706435 (E_RNA) where: Base-Base interactions energy: -392.653 where: short stacking energy: -160.695 Base-Backbone interact. energy: 0.741 local terms energy: -183.794601 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -535.675491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.675491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.530285 (E_RNA) where: Base-Base interactions energy: -371.193 where: short stacking energy: -137.328 Base-Backbone interact. energy: 1.766 local terms energy: -168.103340 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -514.666117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.666117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429192 (E_RNA) where: Base-Base interactions energy: -345.948 where: short stacking energy: -140.821 Base-Backbone interact. energy: 2.496 local terms energy: -175.977566 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -774.237006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.237006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.921024 (E_RNA) where: Base-Base interactions energy: -523.553 where: short stacking energy: -217.571 Base-Backbone interact. energy: 0.131 local terms energy: -252.498707 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -759.683368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.683368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.132405 (E_RNA) where: Base-Base interactions energy: -525.616 where: short stacking energy: -208.754 Base-Backbone interact. energy: -3.543 local terms energy: -232.973672 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -62.451 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -700.808863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.808863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.939539 (E_RNA) where: Base-Base interactions energy: -479.186 where: short stacking energy: -200.949 Base-Backbone interact. energy: 0.130 local terms energy: -223.883377 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -659.551487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.551487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.455405 (E_RNA) where: Base-Base interactions energy: -453.931 where: short stacking energy: -186.318 Base-Backbone interact. energy: 0.028 local terms energy: -208.552077 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -667.464186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.464186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.133348 (E_RNA) where: Base-Base interactions energy: -464.199 where: short stacking energy: -207.948 Base-Backbone interact. energy: -0.876 local terms energy: -204.057823 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -635.293744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.293744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.378416 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -175.987 Base-Backbone interact. energy: 2.142 local terms energy: -204.220571 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -581.375370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.375370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.401214 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -162.618 Base-Backbone interact. energy: -2.089 local terms energy: -180.851648 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -572.572671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.572671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.881553 (E_RNA) where: Base-Base interactions energy: -392.621 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.331 local terms energy: -182.930043 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 3.309 (S_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: 416 Temperature: 1.300000 Total energy: -540.084259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979484 (E_RNA) where: Base-Base interactions energy: -355.734 where: short stacking energy: -147.567 Base-Backbone interact. energy: -1.047 local terms energy: -186.197737 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -516.264856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.264856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.553836 (E_RNA) where: Base-Base interactions energy: -349.720 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.159 local terms energy: -175.674742 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -769.437171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.437171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.785585 (E_RNA) where: Base-Base interactions energy: -533.745 where: short stacking energy: -217.072 Base-Backbone interact. energy: -1.373 local terms energy: -236.667352 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -767.533471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.533471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.262390 (E_RNA) where: Base-Base interactions energy: -520.610 where: short stacking energy: -227.955 Base-Backbone interact. energy: 0.004 local terms energy: -248.657031 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -67.641 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -721.928945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.928945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.360706 (E_RNA) where: Base-Base interactions energy: -500.062 where: short stacking energy: -209.955 Base-Backbone interact. energy: 0.554 local terms energy: -224.852335 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -65.666 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -677.021735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.021735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.789248 (E_RNA) where: Base-Base interactions energy: -453.423 where: short stacking energy: -188.520 Base-Backbone interact. energy: -1.088 local terms energy: -224.278390 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -660.210238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.210238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.735343 (E_RNA) where: Base-Base interactions energy: -452.125 where: short stacking energy: -172.827 Base-Backbone interact. energy: 0.137 local terms energy: -211.746818 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -636.996236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.996236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.830301 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.883 local terms energy: -194.596542 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -602.766277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.766277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.389177 (E_RNA) where: Base-Base interactions energy: -409.365 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.603 local terms energy: -195.421297 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -557.434401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.434401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.474395 (E_RNA) where: Base-Base interactions energy: -385.686 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.516 local terms energy: -176.272788 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. 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: -506.238088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.238088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.520412 (E_RNA) where: Base-Base interactions energy: -352.800 where: short stacking energy: -128.347 Base-Backbone interact. energy: 1.909 local terms energy: -158.629084 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -506.310813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.310813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.556430 (E_RNA) where: Base-Base interactions energy: -342.571 where: short stacking energy: -142.045 Base-Backbone interact. energy: -1.002 local terms energy: -165.983699 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -759.818244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.818244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.179099 (E_RNA) where: Base-Base interactions energy: -524.511 where: short stacking energy: -215.458 Base-Backbone interact. energy: -0.464 local terms energy: -237.204776 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: 2.361 (S_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: 418 Temperature: 0.950000 Total energy: -742.756894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.756894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.336922 (E_RNA) where: Base-Base interactions energy: -516.690 where: short stacking energy: -200.249 Base-Backbone interact. energy: -3.071 local terms energy: -224.575747 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -681.143685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.143685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.972407 (E_RNA) where: Base-Base interactions energy: -463.488 where: short stacking energy: -205.419 Base-Backbone interact. energy: 1.600 local terms energy: -222.084281 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -684.940710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.940710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.083184 (E_RNA) where: Base-Base interactions energy: -472.501 where: short stacking energy: -201.469 Base-Backbone interact. energy: 0.009 local terms energy: -214.590737 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -652.538647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.538647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.026480 (E_RNA) where: Base-Base interactions energy: -442.351 where: short stacking energy: -187.940 Base-Backbone interact. energy: -0.602 local terms energy: -211.073429 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -644.071996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.071996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.083534 (E_RNA) where: Base-Base interactions energy: -451.051 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.717 local terms energy: -194.316192 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -596.167137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.167137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401658 (E_RNA) where: Base-Base interactions energy: -410.762 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.845 local terms energy: -186.794460 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -542.785977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.785977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.760038 (E_RNA) where: Base-Base interactions energy: -350.969 where: short stacking energy: -145.828 Base-Backbone interact. energy: -1.283 local terms energy: -193.508631 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -512.214986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.214986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.407209 (E_RNA) where: Base-Base interactions energy: -324.205 where: short stacking energy: -134.914 Base-Backbone interact. energy: -1.193 local terms energy: -193.009240 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -496.203600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.203600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.526751 (E_RNA) where: Base-Base interactions energy: -343.836 where: short stacking energy: -134.826 Base-Backbone interact. energy: -0.293 local terms energy: -155.398392 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -777.722003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.722003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.221564 (E_RNA) where: Base-Base interactions energy: -536.081 where: short stacking energy: -213.849 Base-Backbone interact. energy: -0.536 local terms energy: -243.604763 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -749.187343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.187343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.562328 (E_RNA) where: Base-Base interactions energy: -521.229 where: short stacking energy: -204.378 Base-Backbone interact. energy: 0.068 local terms energy: -229.401936 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -695.436705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.436705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.202781 (E_RNA) where: Base-Base interactions energy: -456.893 where: short stacking energy: -202.549 Base-Backbone interact. energy: -1.314 local terms energy: -238.995877 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -67.282 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -689.651118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.651118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.805084 (E_RNA) where: Base-Base interactions energy: -474.778 where: short stacking energy: -207.980 Base-Backbone interact. energy: -1.877 local terms energy: -215.149868 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -667.537469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.537469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.501188 (E_RNA) where: Base-Base interactions energy: -447.675 where: short stacking energy: -188.984 Base-Backbone interact. energy: -0.652 local terms energy: -221.174338 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -62.033 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -629.931710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.931710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.471933 (E_RNA) where: Base-Base interactions energy: -445.141 where: short stacking energy: -196.095 Base-Backbone interact. energy: 0.091 local terms energy: -187.421929 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -593.912528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.912528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.292027 (E_RNA) where: Base-Base interactions energy: -412.288 where: short stacking energy: -170.227 Base-Backbone interact. energy: 3.193 local terms energy: -187.196459 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -552.848923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.848923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.735319 (E_RNA) where: Base-Base interactions energy: -366.767 where: short stacking energy: -147.024 Base-Backbone interact. energy: -1.731 local terms energy: -187.237059 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. 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: -557.344913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.344913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.395514 (E_RNA) where: Base-Base interactions energy: -395.704 where: short stacking energy: -158.563 Base-Backbone interact. energy: -1.485 local terms energy: -162.206481 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -532.252320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.252320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.399346 (E_RNA) where: Base-Base interactions energy: -369.951 where: short stacking energy: -147.953 Base-Backbone interact. energy: 0.174 local terms energy: -164.621845 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -780.924091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.924091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.893217 (E_RNA) where: Base-Base interactions energy: -528.089 where: short stacking energy: -212.054 Base-Backbone interact. energy: -2.146 local terms energy: -253.657708 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -766.107174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.107174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.616287 (E_RNA) where: Base-Base interactions energy: -530.607 where: short stacking energy: -218.081 Base-Backbone interact. energy: -0.413 local terms energy: -237.595541 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -65.063 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -699.179446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.179446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.474731 (E_RNA) where: Base-Base interactions energy: -450.115 where: short stacking energy: -193.594 Base-Backbone interact. energy: -0.600 local terms energy: -249.759758 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -69.883 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -678.240764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.240764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.140011 (E_RNA) where: Base-Base interactions energy: -474.755 where: short stacking energy: -197.219 Base-Backbone interact. energy: -0.551 local terms energy: -204.834573 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -687.081400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.081400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.924227 (E_RNA) where: Base-Base interactions energy: -479.793 where: short stacking energy: -193.229 Base-Backbone interact. energy: -0.286 local terms energy: -209.845276 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -630.394490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.394490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.696732 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -187.757 Base-Backbone interact. energy: -0.114 local terms energy: -199.471366 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 2.302 (S_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: 420 Temperature: 1.200000 Total energy: -577.854074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.854074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759396 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -158.790 Base-Backbone interact. energy: 0.541 local terms energy: -189.252034 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -569.628015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.628015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.272214 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.652 local terms energy: -186.280481 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -553.497010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.497010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.834229 (E_RNA) where: Base-Base interactions energy: -370.984 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.984 local terms energy: -185.866032 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -526.495382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.495382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.036908 (E_RNA) where: Base-Base interactions energy: -374.712 where: short stacking energy: -146.877 Base-Backbone interact. energy: 0.066 local terms energy: -154.390378 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -781.697557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.697557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.316416 (E_RNA) where: Base-Base interactions energy: -542.622 where: short stacking energy: -213.780 Base-Backbone interact. energy: -0.506 local terms energy: -241.188097 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -65.608 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -746.941383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.941383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.666854 (E_RNA) where: Base-Base interactions energy: -510.923 where: short stacking energy: -213.273 Base-Backbone interact. energy: 1.372 local terms energy: -239.116414 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -64.922 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -710.270132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.270132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.862526 (E_RNA) where: Base-Base interactions energy: -477.448 where: short stacking energy: -215.728 Base-Backbone interact. energy: -1.248 local terms energy: -233.167011 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -694.951464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.951464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.041115 (E_RNA) where: Base-Base interactions energy: -497.114 where: short stacking energy: -188.848 Base-Backbone interact. energy: -0.666 local terms energy: -199.261399 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -651.214102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.214102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.325708 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -181.110 Base-Backbone interact. energy: -0.674 local terms energy: -214.161195 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -624.883677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.883677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.214767 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -181.832 Base-Backbone interact. energy: -1.261 local terms energy: -203.973456 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -590.921886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.507859 (E_RNA) where: Base-Base interactions energy: -387.021 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.994 local terms energy: -204.492274 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -593.612049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.612049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.016854 (E_RNA) where: Base-Base interactions energy: -403.886 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.033 local terms energy: -192.097959 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -585.711456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.711456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531217 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.640 local terms energy: -197.541829 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -560.626313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.005286 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.932 local terms energy: -172.369596 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -781.753334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.753334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.837112 (E_RNA) where: Base-Base interactions energy: -534.435 where: short stacking energy: -225.487 Base-Backbone interact. energy: -0.148 local terms energy: -249.254126 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -750.089567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.089567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.672223 (E_RNA) where: Base-Base interactions energy: -512.380 where: short stacking energy: -214.145 Base-Backbone interact. energy: -0.917 local terms energy: -239.375408 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -61.032 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -703.501766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.501766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.384405 (E_RNA) where: Base-Base interactions energy: -475.997 where: short stacking energy: -210.284 Base-Backbone interact. energy: -1.028 local terms energy: -228.359682 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 1.883 (S_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: 422 Temperature: 1.050000 Total energy: -710.518271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.518271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.543479 (E_RNA) where: Base-Base interactions energy: -493.358 where: short stacking energy: -188.875 Base-Backbone interact. energy: -0.919 local terms energy: -218.267276 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -658.679003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.679003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.577082 (E_RNA) where: Base-Base interactions energy: -452.740 where: short stacking energy: -182.661 Base-Backbone interact. energy: 0.028 local terms energy: -207.865303 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -640.276834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.276834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.883915 (E_RNA) where: Base-Base interactions energy: -433.984 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.909 local terms energy: -206.990907 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -573.253515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215049 (E_RNA) where: Base-Base interactions energy: -415.929 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.234 local terms energy: -159.052046 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -567.758643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138052 (E_RNA) where: Base-Base interactions energy: -394.303 where: short stacking energy: -146.174 Base-Backbone interact. energy: -1.026 local terms energy: -173.808854 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -537.678908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.678908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.143332 (E_RNA) where: Base-Base interactions energy: -372.955 where: short stacking energy: -139.077 Base-Backbone interact. energy: 2.245 local terms energy: -169.432541 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -510.237930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.237930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.122519 (E_RNA) where: Base-Base interactions energy: -356.386 where: short stacking energy: -136.457 Base-Backbone interact. energy: -1.110 local terms energy: -159.626520 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -771.907753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.907753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.622871 (E_RNA) where: Base-Base interactions energy: -540.604 where: short stacking energy: -215.358 Base-Backbone interact. energy: 0.978 local terms energy: -234.997119 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -70.384 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -753.216561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.216561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.557639 (E_RNA) where: Base-Base interactions energy: -525.086 where: short stacking energy: -209.778 Base-Backbone interact. energy: 2.293 local terms energy: -233.764942 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -698.331066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.331066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.650980 (E_RNA) where: Base-Base interactions energy: -467.297 where: short stacking energy: -200.190 Base-Backbone interact. energy: -2.230 local terms energy: -231.123861 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -704.962731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.962731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.831701 (E_RNA) where: Base-Base interactions energy: -496.630 where: short stacking energy: -195.003 Base-Backbone interact. energy: 0.469 local terms energy: -211.671552 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -635.127612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.127612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.536692 (E_RNA) where: Base-Base interactions energy: -440.392 where: short stacking energy: -179.658 Base-Backbone interact. energy: -0.312 local terms energy: -196.833225 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -630.429988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.429988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.415774 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -184.908 Base-Backbone interact. energy: -0.177 local terms energy: -199.475584 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -577.246170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.246170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.486859 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -157.016 Base-Backbone interact. energy: 1.784 local terms energy: -181.798682 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -584.161048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.161048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.337705 (E_RNA) where: Base-Base interactions energy: -378.873 where: short stacking energy: -172.004 Base-Backbone interact. energy: -0.439 local terms energy: -209.025535 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -522.983347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.983347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.073836 (E_RNA) where: Base-Base interactions energy: -359.735 where: short stacking energy: -135.092 Base-Backbone interact. energy: -1.775 local terms energy: -164.564389 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -526.614732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.614732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228406 (E_RNA) where: Base-Base interactions energy: -376.078 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.583 local terms energy: -153.567583 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -769.150564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.150564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.979645 (E_RNA) where: Base-Base interactions energy: -534.553 where: short stacking energy: -212.730 Base-Backbone interact. energy: -2.305 local terms energy: -234.121398 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -742.252546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.252546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.105878 (E_RNA) where: Base-Base interactions energy: -504.601 where: short stacking energy: -210.728 Base-Backbone interact. energy: 0.346 local terms energy: -240.851136 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -64.650 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -721.380917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.380917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.262712 (E_RNA) where: Base-Base interactions energy: -501.412 where: short stacking energy: -199.077 Base-Backbone interact. energy: 0.930 local terms energy: -223.779995 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -57.076 Dist. restrs. and SS energy: 2.882 (S_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: 424 Temperature: 1.050000 Total energy: -699.139664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.139664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.127491 (E_RNA) where: Base-Base interactions energy: -466.538 where: short stacking energy: -196.414 Base-Backbone interact. energy: -0.973 local terms energy: -232.616107 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -62.448 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -646.868883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.868883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.451692 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -183.092 Base-Backbone interact. energy: -0.530 local terms energy: -208.762635 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -635.388892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.388892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.703797 (E_RNA) where: Base-Base interactions energy: -447.213 where: short stacking energy: -176.586 Base-Backbone interact. energy: -0.066 local terms energy: -190.424321 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -571.458361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.458361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.795357 (E_RNA) where: Base-Base interactions energy: -395.283 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.412 local terms energy: -179.100056 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -580.306569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.078991 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -156.819 Base-Backbone interact. energy: -1.905 local terms energy: -173.908853 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -535.247364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.247364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.688636 (E_RNA) where: Base-Base interactions energy: -357.161 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.253 local terms energy: -181.275065 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -532.257893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.257893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778410 (E_RNA) where: Base-Base interactions energy: -371.658 where: short stacking energy: -142.950 Base-Backbone interact. energy: -0.605 local terms energy: -166.515196 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -778.295947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.295947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.329885 (E_RNA) where: Base-Base interactions energy: -535.510 where: short stacking energy: -218.197 Base-Backbone interact. energy: -2.014 local terms energy: -242.805890 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -715.686710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.686710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.586019 (E_RNA) where: Base-Base interactions energy: -490.894 where: short stacking energy: -219.412 Base-Backbone interact. energy: -0.512 local terms energy: -226.180246 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -61.029 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -724.316552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.316552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.566666 (E_RNA) where: Base-Base interactions energy: -489.191 where: short stacking energy: -205.906 Base-Backbone interact. energy: -1.112 local terms energy: -236.263557 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -54.845 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -671.478038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.478038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.181763 (E_RNA) where: Base-Base interactions energy: -459.007 where: short stacking energy: -186.235 Base-Backbone interact. energy: -1.203 local terms energy: -213.971640 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -653.739066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.739066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.345596 (E_RNA) where: Base-Base interactions energy: -451.210 where: short stacking energy: -181.872 Base-Backbone interact. energy: -1.544 local terms energy: -203.592282 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -608.445875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.445875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.039831 (E_RNA) where: Base-Base interactions energy: -405.001 where: short stacking energy: -160.008 Base-Backbone interact. energy: -1.068 local terms energy: -204.971167 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -586.401391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.401391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.118345 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -169.593 Base-Backbone interact. energy: -1.202 local terms energy: -184.442021 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -565.578446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.578446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.436772 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -170.510 Base-Backbone interact. energy: 0.536 local terms energy: -175.937310 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -573.368773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.368773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410239 (E_RNA) where: Base-Base interactions energy: -380.289 where: short stacking energy: -159.280 Base-Backbone interact. energy: -1.591 local terms energy: -192.529331 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -546.816807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.074403 (E_RNA) where: Base-Base interactions energy: -374.067 where: short stacking energy: -145.425 Base-Backbone interact. energy: 0.006 local terms energy: -174.013813 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -782.521475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.521475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.375980 (E_RNA) where: Base-Base interactions energy: -531.069 where: short stacking energy: -209.881 Base-Backbone interact. energy: -1.356 local terms energy: -252.950465 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -66.268 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -728.225499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.225499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.211349 (E_RNA) where: Base-Base interactions energy: -487.126 where: short stacking energy: -210.304 Base-Backbone interact. energy: -1.779 local terms energy: -241.305994 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -695.338227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.338227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.061033 (E_RNA) where: Base-Base interactions energy: -472.078 where: short stacking energy: -194.588 Base-Backbone interact. energy: -1.134 local terms energy: -225.848124 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -670.346523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.346523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.965566 (E_RNA) where: Base-Base interactions energy: -462.036 where: short stacking energy: -204.032 Base-Backbone interact. energy: 0.302 local terms energy: -211.231962 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -643.081405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.081405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.734206 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -189.495 Base-Backbone interact. energy: 0.117 local terms energy: -209.666177 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -58.451 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -629.677631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.677631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.467198 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -185.091 Base-Backbone interact. energy: -0.725 local terms energy: -212.474012 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -603.794243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.794243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.640344 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -179.073 Base-Backbone interact. energy: -0.405 local terms energy: -189.976852 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -559.162848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.017669 (E_RNA) where: Base-Base interactions energy: -376.708 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.119 local terms energy: -184.190386 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -541.025242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.025242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.102667 (E_RNA) where: Base-Base interactions energy: -356.666 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.899 local terms energy: -184.537944 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -540.287000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.884058 (E_RNA) where: Base-Base interactions energy: -353.302 where: short stacking energy: -149.642 Base-Backbone interact. energy: -1.162 local terms energy: -194.420603 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -777.475239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.475239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.070641 (E_RNA) where: Base-Base interactions energy: -541.439 where: short stacking energy: -217.462 Base-Backbone interact. energy: -1.731 local terms energy: -236.900241 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -726.885687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.885687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.963181 (E_RNA) where: Base-Base interactions energy: -484.258 where: short stacking energy: -196.123 Base-Backbone interact. energy: -0.035 local terms energy: -245.670510 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -62.570 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -712.393229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.393229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.740465 (E_RNA) where: Base-Base interactions energy: -478.257 where: short stacking energy: -190.802 Base-Backbone interact. energy: -2.881 local terms energy: -233.603083 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -669.827488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.827488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.495508 (E_RNA) where: Base-Base interactions energy: -447.622 where: short stacking energy: -196.553 Base-Backbone interact. energy: -2.973 local terms energy: -221.900107 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 2.668 (S_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: 427 Temperature: 1.100000 Total energy: -650.519920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.519920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.562690 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -195.053 Base-Backbone interact. energy: -1.664 local terms energy: -210.523355 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -613.147537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.147537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.942636 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -167.140 Base-Backbone interact. energy: 2.488 local terms energy: -196.704666 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -634.324841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.324841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.289895 (E_RNA) where: Base-Base interactions energy: -441.079 where: short stacking energy: -193.897 Base-Backbone interact. energy: 1.712 local terms energy: -196.923077 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -55.594 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -572.986256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.986256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.897844 (E_RNA) where: Base-Base interactions energy: -384.822 where: short stacking energy: -150.704 Base-Backbone interact. energy: 4.276 local terms energy: -195.351496 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -571.494521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.573917 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -153.143 Base-Backbone interact. energy: -1.332 local terms energy: -165.029673 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -522.952350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.952350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.321442 (E_RNA) where: Base-Base interactions energy: -348.990 where: short stacking energy: -137.182 Base-Backbone interact. energy: -1.797 local terms energy: -174.533803 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -787.863609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.863609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.612604 (E_RNA) where: Base-Base interactions energy: -535.380 where: short stacking energy: -204.449 Base-Backbone interact. energy: -2.268 local terms energy: -251.964635 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -741.761665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.761665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.775222 (E_RNA) where: Base-Base interactions energy: -507.452 where: short stacking energy: -216.420 Base-Backbone interact. energy: -0.783 local terms energy: -236.540075 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -61.279 Dist. restrs. and SS energy: 3.014 (S_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: 428 Temperature: 1.000000 Total energy: -710.079544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.079544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.037848 (E_RNA) where: Base-Base interactions energy: -477.630 where: short stacking energy: -213.096 Base-Backbone interact. energy: 0.437 local terms energy: -234.844491 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: 1.958 (S_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: 428 Temperature: 1.050000 Total energy: -677.129450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.129450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.779316 (E_RNA) where: Base-Base interactions energy: -450.553 where: short stacking energy: -198.735 Base-Backbone interact. energy: -0.776 local terms energy: -227.450698 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -654.224150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.224150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.643417 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -191.298 Base-Backbone interact. energy: -2.236 local terms energy: -221.946944 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -56.058 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -614.648381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.648381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.100743 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -176.000 Base-Backbone interact. energy: -0.302 local terms energy: -196.500423 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -563.820918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.820918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.826506 (E_RNA) where: Base-Base interactions energy: -380.284 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.672 local terms energy: -185.870472 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -590.342267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.342267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876566 (E_RNA) where: Base-Base interactions energy: -403.701 where: short stacking energy: -172.717 Base-Backbone interact. energy: 1.241 local terms energy: -191.416748 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -544.874243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.874243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.244775 (E_RNA) where: Base-Base interactions energy: -368.124 where: short stacking energy: -135.732 Base-Backbone interact. energy: 0.852 local terms energy: -179.972509 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -525.437742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.437742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.449825 (E_RNA) where: Base-Base interactions energy: -358.957 where: short stacking energy: -149.335 Base-Backbone interact. energy: 4.611 local terms energy: -172.104050 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -785.182672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.182672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.481517 (E_RNA) where: Base-Base interactions energy: -540.905 where: short stacking energy: -215.697 Base-Backbone interact. energy: -1.498 local terms energy: -245.079239 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -60.246 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -717.678032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.678032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.995871 (E_RNA) where: Base-Base interactions energy: -502.172 where: short stacking energy: -196.804 Base-Backbone interact. energy: 0.983 local terms energy: -219.806828 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -730.767065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.767065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.241676 (E_RNA) where: Base-Base interactions energy: -497.227 where: short stacking energy: -222.311 Base-Backbone interact. energy: 1.523 local terms energy: -237.538010 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: 2.475 (S_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: 429 Temperature: 1.050000 Total energy: -685.538412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.538412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.596949 (E_RNA) where: Base-Base interactions energy: -463.620 where: short stacking energy: -197.486 Base-Backbone interact. energy: -0.561 local terms energy: -223.415706 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -646.185126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.185126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.712378 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -184.718 Base-Backbone interact. energy: -0.604 local terms energy: -216.007995 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -585.710855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246843 (E_RNA) where: Base-Base interactions energy: -381.245 where: short stacking energy: -150.592 Base-Backbone interact. energy: -0.856 local terms energy: -205.146242 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -597.993290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.993290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952515 (E_RNA) where: Base-Base interactions energy: -411.243 where: short stacking energy: -159.367 Base-Backbone interact. energy: 3.777 local terms energy: -192.486090 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -577.521904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.310390 (E_RNA) where: Base-Base interactions energy: -380.143 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.282 local terms energy: -198.885762 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -574.616546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.616546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057236 (E_RNA) where: Base-Base interactions energy: -388.873 where: short stacking energy: -152.150 Base-Backbone interact. energy: 1.236 local terms energy: -192.419841 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -520.474996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.474996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.427911 (E_RNA) where: Base-Base interactions energy: -365.479 where: short stacking energy: -142.838 Base-Backbone interact. energy: -0.076 local terms energy: -157.872803 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -793.445770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.445770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.325981 (E_RNA) where: Base-Base interactions energy: -549.527 where: short stacking energy: -231.066 Base-Backbone interact. energy: -2.239 local terms energy: -243.560574 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -71.248 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -722.150468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.150468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.129665 (E_RNA) where: Base-Base interactions energy: -495.764 where: short stacking energy: -212.304 Base-Backbone interact. energy: -2.544 local terms energy: -225.821814 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -56.813 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -723.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.200850 (E_RNA) where: Base-Base interactions energy: -501.995 where: short stacking energy: -209.572 Base-Backbone interact. energy: 0.818 local terms energy: -226.024261 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 3.493 (S_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: 430 Temperature: 1.050000 Total energy: -701.760868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.760868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.130092 (E_RNA) where: Base-Base interactions energy: -463.455 where: short stacking energy: -213.182 Base-Backbone interact. energy: -1.011 local terms energy: -238.664614 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -69.205 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -661.257677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.257677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.217374 (E_RNA) where: Base-Base interactions energy: -462.686 where: short stacking energy: -187.826 Base-Backbone interact. energy: -1.637 local terms energy: -199.893997 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -599.659646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.659646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234812 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -171.672 Base-Backbone interact. energy: -1.768 local terms energy: -199.508076 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -593.476602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.476602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.446259 (E_RNA) where: Base-Base interactions energy: -406.515 where: short stacking energy: -150.056 Base-Backbone interact. energy: -2.486 local terms energy: -187.445265 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -598.421393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.421393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.258157 (E_RNA) where: Base-Base interactions energy: -410.155 where: short stacking energy: -158.403 Base-Backbone interact. energy: -1.628 local terms energy: -188.475523 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -522.323104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.323104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.783338 (E_RNA) where: Base-Base interactions energy: -359.842 where: short stacking energy: -133.334 Base-Backbone interact. energy: -1.793 local terms energy: -164.148920 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -526.914573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.914573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.069056 (E_RNA) where: Base-Base interactions energy: -363.597 where: short stacking energy: -139.193 Base-Backbone interact. energy: 2.117 local terms energy: -167.589361 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -797.362078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.362078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.093100 (E_RNA) where: Base-Base interactions energy: -558.478 where: short stacking energy: -231.609 Base-Backbone interact. energy: -1.472 local terms energy: -240.142906 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -63.350 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -742.488138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.488138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.871443 (E_RNA) where: Base-Base interactions energy: -511.106 where: short stacking energy: -219.803 Base-Backbone interact. energy: 0.922 local terms energy: -234.687790 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -71.241 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -700.912746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.912746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.693392 (E_RNA) where: Base-Base interactions energy: -473.662 where: short stacking energy: -198.814 Base-Backbone interact. energy: -1.172 local terms energy: -228.858566 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -60.765 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -698.519829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.519829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.843921 (E_RNA) where: Base-Base interactions energy: -476.097 where: short stacking energy: -207.421 Base-Backbone interact. energy: -0.008 local terms energy: -224.738631 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -623.975118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.975118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.386145 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -164.956 Base-Backbone interact. energy: -1.656 local terms energy: -196.929598 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -624.571563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.571563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.703946 (E_RNA) where: Base-Base interactions energy: -417.213 where: short stacking energy: -168.156 Base-Backbone interact. energy: 0.915 local terms energy: -209.405761 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -591.167280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.167280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.915448 (E_RNA) where: Base-Base interactions energy: -413.135 where: short stacking energy: -158.586 Base-Backbone interact. energy: 1.141 local terms energy: -181.921019 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -592.110194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.110194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529402 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.004 local terms energy: -193.906284 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -518.920790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.920790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.908720 (E_RNA) where: Base-Base interactions energy: -342.694 where: short stacking energy: -143.902 Base-Backbone interact. energy: -1.309 local terms energy: -180.905521 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 5.988 (S_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: 431 Temperature: 1.350000 Total energy: -551.432596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.432596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.863616 (E_RNA) where: Base-Base interactions energy: -393.466 where: short stacking energy: -152.235 Base-Backbone interact. energy: 0.781 local terms energy: -166.179000 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -788.490361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.490361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.949203 (E_RNA) where: Base-Base interactions energy: -541.077 where: short stacking energy: -214.945 Base-Backbone interact. energy: 1.226 local terms energy: -251.097814 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -726.035612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.035612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.690590 (E_RNA) where: Base-Base interactions energy: -482.323 where: short stacking energy: -221.630 Base-Backbone interact. energy: -1.950 local terms energy: -246.417109 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -71.527 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -699.953425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.953425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.157356 (E_RNA) where: Base-Base interactions energy: -472.844 where: short stacking energy: -204.791 Base-Backbone interact. energy: -0.863 local terms energy: -227.450743 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -67.231 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -695.908308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.908308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.415030 (E_RNA) where: Base-Base interactions energy: -476.962 where: short stacking energy: -194.362 Base-Backbone interact. energy: -1.222 local terms energy: -219.231328 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -643.485004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.485004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.793252 (E_RNA) where: Base-Base interactions energy: -431.132 where: short stacking energy: -181.118 Base-Backbone interact. energy: -0.462 local terms energy: -214.199467 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -52.963 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -600.453771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.453771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.632781 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -172.060 Base-Backbone interact. energy: -1.843 local terms energy: -195.243507 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -625.414010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.414010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.771721 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -179.827 Base-Backbone interact. energy: -1.179 local terms energy: -197.194026 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -576.965038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.965038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801324 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -163.190 Base-Backbone interact. energy: -1.417 local terms energy: -176.004156 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -511.213311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.213311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.410994 (E_RNA) where: Base-Base interactions energy: -340.148 where: short stacking energy: -129.320 Base-Backbone interact. energy: -0.774 local terms energy: -175.488704 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -526.912894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.912894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.463168 (E_RNA) where: Base-Base interactions energy: -357.220 where: short stacking energy: -138.339 Base-Backbone interact. energy: -1.169 local terms energy: -171.073327 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -795.848464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.848464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.785064 (E_RNA) where: Base-Base interactions energy: -544.503 where: short stacking energy: -212.526 Base-Backbone interact. energy: -1.219 local terms energy: -253.063018 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -64.612 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -731.617782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.617782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.317022 (E_RNA) where: Base-Base interactions energy: -495.310 where: short stacking energy: -215.935 Base-Backbone interact. energy: -0.768 local terms energy: -240.239193 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -61.111 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -715.026666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.026666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.962901 (E_RNA) where: Base-Base interactions energy: -474.049 where: short stacking energy: -211.252 Base-Backbone interact. energy: 0.702 local terms energy: -243.615763 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -678.135667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.135667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.679415 (E_RNA) where: Base-Base interactions energy: -462.486 where: short stacking energy: -192.239 Base-Backbone interact. energy: -2.269 local terms energy: -214.924299 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -629.592689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.592689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.906584 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -174.015 Base-Backbone interact. energy: 3.449 local terms energy: -222.652401 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -638.676542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.676542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.544678 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -182.489 Base-Backbone interact. energy: -0.533 local terms energy: -213.847512 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -586.610020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.610020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.766601 (E_RNA) where: Base-Base interactions energy: -400.514 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.595 local terms energy: -188.657034 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -554.970232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410402 (E_RNA) where: Base-Base interactions energy: -364.112 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.864 local terms energy: -195.434267 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -525.642925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.354671 (E_RNA) where: Base-Base interactions energy: -356.456 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.785 local terms energy: -174.113335 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -521.368400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.368400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.216085 (E_RNA) where: Base-Base interactions energy: -355.368 where: short stacking energy: -143.473 Base-Backbone interact. energy: -1.123 local terms energy: -168.725514 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -790.024388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.024388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.400201 (E_RNA) where: Base-Base interactions energy: -543.391 where: short stacking energy: -219.146 Base-Backbone interact. energy: -3.228 local terms energy: -245.781194 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -731.133114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.133114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.128261 (E_RNA) where: Base-Base interactions energy: -499.830 where: short stacking energy: -214.799 Base-Backbone interact. energy: 0.549 local terms energy: -234.847230 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -66.371 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -699.031451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.031451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.324907 (E_RNA) where: Base-Base interactions energy: -479.260 where: short stacking energy: -197.126 Base-Backbone interact. energy: -1.433 local terms energy: -220.631565 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -673.550773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.550773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.191290 (E_RNA) where: Base-Base interactions energy: -462.534 where: short stacking energy: -196.516 Base-Backbone interact. energy: -0.768 local terms energy: -211.889189 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -662.873019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.873019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.964837 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -199.823 Base-Backbone interact. energy: 2.357 local terms energy: -223.841420 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -667.641314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.641314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.974962 (E_RNA) where: Base-Base interactions energy: -456.143 where: short stacking energy: -199.671 Base-Backbone interact. energy: -0.979 local terms energy: -213.853101 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -55.060 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -577.396335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.324251 (E_RNA) where: Base-Base interactions energy: -381.829 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.514 local terms energy: -198.980625 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -544.107887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.107887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.831677 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -149.761 Base-Backbone interact. energy: 0.051 local terms energy: -180.576863 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -542.500133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.500133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.987834 (E_RNA) where: Base-Base interactions energy: -370.961 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.788 local terms energy: -173.238564 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -507.828957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.828957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.426031 (E_RNA) where: Base-Base interactions energy: -344.238 where: short stacking energy: -132.970 Base-Backbone interact. energy: -0.885 local terms energy: -166.303501 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -792.298941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.298941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.035605 (E_RNA) where: Base-Base interactions energy: -546.958 where: short stacking energy: -215.523 Base-Backbone interact. energy: -2.312 local terms energy: -245.765880 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -65.371 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -711.889753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.889753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.563654 (E_RNA) where: Base-Base interactions energy: -474.408 where: short stacking energy: -208.988 Base-Backbone interact. energy: 0.113 local terms energy: -240.268809 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -62.570 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -713.492330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.492330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.512721 (E_RNA) where: Base-Base interactions energy: -476.644 where: short stacking energy: -209.811 Base-Backbone interact. energy: -2.347 local terms energy: -236.521424 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -69.984 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -667.273285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.273285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.172281 (E_RNA) where: Base-Base interactions energy: -451.434 where: short stacking energy: -184.618 Base-Backbone interact. energy: -1.684 local terms energy: -216.054354 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -658.675649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.675649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.377532 (E_RNA) where: Base-Base interactions energy: -465.854 where: short stacking energy: -178.196 Base-Backbone interact. energy: 0.190 local terms energy: -195.713521 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -644.681687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.681687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.514246 (E_RNA) where: Base-Base interactions energy: -443.949 where: short stacking energy: -187.622 Base-Backbone interact. energy: -2.153 local terms energy: -200.411970 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -572.333082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.333082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.009369 (E_RNA) where: Base-Base interactions energy: -388.166 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.395 local terms energy: -186.448749 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -572.404879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.411688 (E_RNA) where: Base-Base interactions energy: -390.138 where: short stacking energy: -151.736 Base-Backbone interact. energy: 0.637 local terms energy: -187.911141 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -561.781678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.781678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.933196 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -168.977 Base-Backbone interact. energy: 2.442 local terms energy: -170.111726 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -522.565657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.565657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.021820 (E_RNA) where: Base-Base interactions energy: -349.722 where: short stacking energy: -149.407 Base-Backbone interact. energy: -0.602 local terms energy: -176.698263 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -783.477962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.477962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.931791 (E_RNA) where: Base-Base interactions energy: -539.924 where: short stacking energy: -223.103 Base-Backbone interact. energy: -3.079 local terms energy: -242.929002 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -69.525 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -713.325669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.325669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.464645 (E_RNA) where: Base-Base interactions energy: -486.341 where: short stacking energy: -203.865 Base-Backbone interact. energy: -0.401 local terms energy: -228.722906 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -721.734207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.734207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.916920 (E_RNA) where: Base-Base interactions energy: -495.707 where: short stacking energy: -215.047 Base-Backbone interact. energy: -0.607 local terms energy: -226.602852 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -690.774798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.774798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.000084 (E_RNA) where: Base-Base interactions energy: -473.323 where: short stacking energy: -196.615 Base-Backbone interact. energy: -2.616 local terms energy: -217.061014 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -680.534978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.534978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.437148 (E_RNA) where: Base-Base interactions energy: -473.563 where: short stacking energy: -191.763 Base-Backbone interact. energy: -1.840 local terms energy: -207.034622 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -654.018479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.018479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.517139 (E_RNA) where: Base-Base interactions energy: -455.080 where: short stacking energy: -188.834 Base-Backbone interact. energy: -0.876 local terms energy: -200.560741 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -563.597846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.597846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.845731 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.196 local terms energy: -172.878247 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -550.076774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.076774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.665061 (E_RNA) where: Base-Base interactions energy: -361.126 where: short stacking energy: -140.635 Base-Backbone interact. energy: -1.958 local terms energy: -194.581531 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. 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: -525.669561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.669561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988057 (E_RNA) where: Base-Base interactions energy: -356.376 where: short stacking energy: -146.749 Base-Backbone interact. energy: 0.320 local terms energy: -172.931536 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -528.614151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.614151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.320921 (E_RNA) where: Base-Base interactions energy: -362.222 where: short stacking energy: -138.102 Base-Backbone interact. energy: 0.768 local terms energy: -171.866847 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -797.960036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.960036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.751856 (E_RNA) where: Base-Base interactions energy: -553.208 where: short stacking energy: -219.020 Base-Backbone interact. energy: -0.184 local terms energy: -246.359238 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -709.719217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.719217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.048607 (E_RNA) where: Base-Base interactions energy: -501.713 where: short stacking energy: -207.917 Base-Backbone interact. energy: -1.339 local terms energy: -208.996366 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -700.904434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.904434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.757669 (E_RNA) where: Base-Base interactions energy: -479.096 where: short stacking energy: -197.917 Base-Backbone interact. energy: -1.705 local terms energy: -221.956477 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -685.524554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.524554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.336869 (E_RNA) where: Base-Base interactions energy: -469.587 where: short stacking energy: -197.150 Base-Backbone interact. energy: -0.708 local terms energy: -218.041434 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -58.238 Dist. restrs. and SS energy: 2.812 (S_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: -661.516691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.516691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.520429 (E_RNA) where: Base-Base interactions energy: -454.087 where: short stacking energy: -198.859 Base-Backbone interact. energy: -1.039 local terms energy: -209.394713 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -646.271395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.271395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.472314 (E_RNA) where: Base-Base interactions energy: -443.574 where: short stacking energy: -183.751 Base-Backbone interact. energy: -1.240 local terms energy: -205.658639 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -569.287178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719469 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.605 local terms energy: -175.715303 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -541.463788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.463788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526067 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.963 local terms energy: -160.727418 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -556.007522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.430127 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.190 local terms energy: -164.608631 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 2.423 (S_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: 437 Temperature: 1.350000 Total energy: -539.719918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.719918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.941710 (E_RNA) where: Base-Base interactions energy: -363.840 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.406 local terms energy: -178.695686 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -775.290719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.290719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.133641 (E_RNA) where: Base-Base interactions energy: -527.331 where: short stacking energy: -204.183 Base-Backbone interact. energy: -1.510 local terms energy: -248.292557 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -678.264006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.264006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.500183 (E_RNA) where: Base-Base interactions energy: -486.602 where: short stacking energy: -183.336 Base-Backbone interact. energy: -0.452 local terms energy: -193.446561 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -715.845209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.845209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.280468 (E_RNA) where: Base-Base interactions energy: -484.914 where: short stacking energy: -200.677 Base-Backbone interact. energy: -0.634 local terms energy: -232.732029 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -64.689 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -656.695542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.695542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.048409 (E_RNA) where: Base-Base interactions energy: -465.196 where: short stacking energy: -175.516 Base-Backbone interact. energy: -2.464 local terms energy: -191.388613 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -650.391493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.391493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.919949 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -183.617 Base-Backbone interact. energy: -2.698 local terms energy: -212.292503 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -634.394430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.394430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.123442 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -164.665 Base-Backbone interact. energy: -1.386 local terms energy: -209.054086 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -570.451721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.582488 (E_RNA) where: Base-Base interactions energy: -381.345 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.712 local terms energy: -191.525376 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -572.047079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.541249 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -149.846 Base-Backbone interact. energy: -0.677 local terms energy: -192.083722 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -558.452786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815739 (E_RNA) where: Base-Base interactions energy: -371.161 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.760 local terms energy: -187.894574 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -527.367037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.367037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.583597 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -139.682 Base-Backbone interact. energy: -1.875 local terms energy: -166.890072 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -789.576666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.576666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.708153 (E_RNA) where: Base-Base interactions energy: -541.539 where: short stacking energy: -221.107 Base-Backbone interact. energy: -1.278 local terms energy: -249.891404 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -65.479 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -726.296622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.296622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.874891 (E_RNA) where: Base-Base interactions energy: -483.987 where: short stacking energy: -201.813 Base-Backbone interact. energy: -2.728 local terms energy: -243.160252 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -67.128 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -709.497891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.497891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.219918 (E_RNA) where: Base-Base interactions energy: -479.561 where: short stacking energy: -201.115 Base-Backbone interact. energy: -1.868 local terms energy: -229.790649 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -663.565385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.565385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.954045 (E_RNA) where: Base-Base interactions energy: -462.489 where: short stacking energy: -190.331 Base-Backbone interact. energy: 3.608 local terms energy: -207.073438 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -641.989784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.989784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.421518 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -179.134 Base-Backbone interact. energy: -2.069 local terms energy: -218.109213 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -653.533309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.533309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.553968 (E_RNA) where: Base-Base interactions energy: -443.499 where: short stacking energy: -157.881 Base-Backbone interact. energy: -1.087 local terms energy: -210.968415 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -577.027596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.027596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556722 (E_RNA) where: Base-Base interactions energy: -398.984 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.387 local terms energy: -180.185348 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -558.915450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.915450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.295506 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.051 local terms energy: -189.274892 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -560.129793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715249 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.577 local terms energy: -183.599690 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -517.503901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.503901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.405606 (E_RNA) where: Base-Base interactions energy: -366.189 where: short stacking energy: -144.044 Base-Backbone interact. energy: -0.980 local terms energy: -153.236508 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -786.686065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.686065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.378602 (E_RNA) where: Base-Base interactions energy: -541.427 where: short stacking energy: -222.611 Base-Backbone interact. energy: -1.409 local terms energy: -245.542644 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -68.280 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -728.594387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.594387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.487449 (E_RNA) where: Base-Base interactions energy: -498.273 where: short stacking energy: -222.557 Base-Backbone interact. energy: -0.599 local terms energy: -231.615872 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -695.321413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.321413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.123825 (E_RNA) where: Base-Base interactions energy: -472.426 where: short stacking energy: -198.077 Base-Backbone interact. energy: -0.457 local terms energy: -224.240096 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -59.943 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -684.513729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.513729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.983167 (E_RNA) where: Base-Base interactions energy: -468.675 where: short stacking energy: -189.551 Base-Backbone interact. energy: 1.525 local terms energy: -219.832720 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -651.099356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.099356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.373972 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -192.488 Base-Backbone interact. energy: -0.187 local terms energy: -212.518845 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -635.853835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.853835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.197212 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -170.565 Base-Backbone interact. energy: 0.263 local terms energy: -212.309657 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -575.831330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.962629 (E_RNA) where: Base-Base interactions energy: -402.617 where: short stacking energy: -157.360 Base-Backbone interact. energy: 1.849 local terms energy: -176.193867 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -553.123286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608495 (E_RNA) where: Base-Base interactions energy: -369.094 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.693 local terms energy: -184.822063 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -501.099428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.099428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.272347 (E_RNA) where: Base-Base interactions energy: -344.016 where: short stacking energy: -124.921 Base-Backbone interact. energy: 1.746 local terms energy: -163.001861 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -502.605917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.605917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.918780 (E_RNA) where: Base-Base interactions energy: -350.863 where: short stacking energy: -125.585 Base-Backbone interact. energy: 0.055 local terms energy: -154.110734 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -785.418732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.418732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.690119 (E_RNA) where: Base-Base interactions energy: -529.708 where: short stacking energy: -220.252 Base-Backbone interact. energy: -3.535 local terms energy: -254.446959 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -71.020 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -721.779328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.779328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.764112 (E_RNA) where: Base-Base interactions energy: -494.758 where: short stacking energy: -185.491 Base-Backbone interact. energy: -1.205 local terms energy: -227.801054 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -703.646370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.646370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.389872 (E_RNA) where: Base-Base interactions energy: -475.005 where: short stacking energy: -213.923 Base-Backbone interact. energy: -0.396 local terms energy: -230.988931 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -60.603 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -706.090887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.090887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.032009 (E_RNA) where: Base-Base interactions energy: -494.534 where: short stacking energy: -189.643 Base-Backbone interact. energy: -0.587 local terms energy: -212.910769 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -634.788714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.788714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.636332 (E_RNA) where: Base-Base interactions energy: -427.549 where: short stacking energy: -182.317 Base-Backbone interact. energy: -0.390 local terms energy: -209.697354 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -606.149342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.149342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.704982 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.375 local terms energy: -187.630610 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -594.907343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.907343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123796 (E_RNA) where: Base-Base interactions energy: -398.407 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.488 local terms energy: -197.229395 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -576.429465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.429465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217041 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -163.231 Base-Backbone interact. energy: 0.122 local terms energy: -189.699904 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -493.330908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.330908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.302028 (E_RNA) where: Base-Base interactions energy: -328.990 where: short stacking energy: -127.096 Base-Backbone interact. energy: -1.334 local terms energy: -172.977802 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 9.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -503.704635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.704635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.062565 (E_RNA) where: Base-Base interactions energy: -354.053 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.758 local terms energy: -153.252026 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -796.561136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.561136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.203269 (E_RNA) where: Base-Base interactions energy: -538.995 where: short stacking energy: -224.600 Base-Backbone interact. energy: -1.723 local terms energy: -257.485056 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -70.259 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -723.257270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.257270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.157034 (E_RNA) where: Base-Base interactions energy: -479.309 where: short stacking energy: -207.189 Base-Backbone interact. energy: 0.444 local terms energy: -247.291868 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -701.108522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.108522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.629115 (E_RNA) where: Base-Base interactions energy: -474.658 where: short stacking energy: -194.987 Base-Backbone interact. energy: -1.344 local terms energy: -228.627455 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -688.841721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.841721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.908092 (E_RNA) where: Base-Base interactions energy: -471.263 where: short stacking energy: -215.904 Base-Backbone interact. energy: 2.876 local terms energy: -221.521029 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -63.339 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -660.959714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.959714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.622551 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -189.436 Base-Backbone interact. energy: -1.273 local terms energy: -225.757115 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -632.284439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.284439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.613690 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -174.749 Base-Backbone interact. energy: -1.373 local terms energy: -215.039233 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -581.541541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.760338 (E_RNA) where: Base-Base interactions energy: -408.017 where: short stacking energy: -165.774 Base-Backbone interact. energy: 1.660 local terms energy: -178.403680 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -585.436201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.436201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.612285 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.218 local terms energy: -190.432569 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -540.212833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.212833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.751555 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -133.940 Base-Backbone interact. energy: -0.342 local terms energy: -165.730869 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -482.032331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.032331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.023010 (E_RNA) where: Base-Base interactions energy: -340.400 where: short stacking energy: -127.594 Base-Backbone interact. energy: 5.191 local terms energy: -152.814289 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -774.021178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.021178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.807756 (E_RNA) where: Base-Base interactions energy: -523.318 where: short stacking energy: -220.389 Base-Backbone interact. energy: -3.231 local terms energy: -249.259285 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -67.653 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -721.338523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.338523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.822661 (E_RNA) where: Base-Base interactions energy: -478.131 where: short stacking energy: -207.145 Base-Backbone interact. energy: -2.198 local terms energy: -242.494390 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -62.567 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -723.614191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.614191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.009343 (E_RNA) where: Base-Base interactions energy: -488.441 where: short stacking energy: -204.742 Base-Backbone interact. energy: -0.851 local terms energy: -236.716475 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -61.213 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -692.561445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.561445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.540543 (E_RNA) where: Base-Base interactions energy: -480.063 where: short stacking energy: -181.543 Base-Backbone interact. energy: -1.532 local terms energy: -214.945947 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -57.724 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -683.126345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.126345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.054581 (E_RNA) where: Base-Base interactions energy: -465.142 where: short stacking energy: -189.574 Base-Backbone interact. energy: 0.856 local terms energy: -220.767995 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -58.833 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -602.766823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.766823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.504799 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -174.492 Base-Backbone interact. energy: -1.277 local terms energy: -201.301068 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 3.738 (S_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: 443 Temperature: 1.200000 Total energy: -606.804794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.804794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.655641 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -157.423 Base-Backbone interact. energy: 2.396 local terms energy: -199.478236 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -568.004291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.004291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.028201 (E_RNA) where: Base-Base interactions energy: -389.733 where: short stacking energy: -152.770 Base-Backbone interact. energy: -1.421 local terms energy: -179.874362 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -564.662865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.662865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129719 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.293 local terms energy: -181.629022 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -515.404945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.404945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.150807 (E_RNA) where: Base-Base interactions energy: -348.397 where: short stacking energy: -141.480 Base-Backbone interact. energy: -1.997 local terms energy: -169.756636 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. 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: -749.312646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.312646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.535991 (E_RNA) where: Base-Base interactions energy: -507.038 where: short stacking energy: -213.230 Base-Backbone interact. energy: -0.052 local terms energy: -244.446252 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -62.659 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -763.373927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.373927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.730597 (E_RNA) where: Base-Base interactions energy: -524.618 where: short stacking energy: -212.170 Base-Backbone interact. energy: -1.674 local terms energy: -239.438824 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -696.537867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.537867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.457573 (E_RNA) where: Base-Base interactions energy: -462.856 where: short stacking energy: -197.968 Base-Backbone interact. energy: -0.640 local terms energy: -235.961530 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -694.605462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.605462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.662023 (E_RNA) where: Base-Base interactions energy: -481.321 where: short stacking energy: -180.261 Base-Backbone interact. energy: -1.575 local terms energy: -214.765681 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -56.820 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -652.365759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.365759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.516221 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -176.227 Base-Backbone interact. energy: 1.882 local terms energy: -230.909996 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -599.409762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.409762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.362910 (E_RNA) where: Base-Base interactions energy: -408.833 where: short stacking energy: -174.977 Base-Backbone interact. energy: 0.910 local terms energy: -193.440524 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -619.052598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.052598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.882934 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -189.845 Base-Backbone interact. energy: -0.084 local terms energy: -189.368222 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -557.481606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.481606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840932 (E_RNA) where: Base-Base interactions energy: -382.604 where: short stacking energy: -158.144 Base-Backbone interact. energy: -1.684 local terms energy: -178.552823 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -517.651005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.651005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.042716 (E_RNA) where: Base-Base interactions energy: -347.337 where: short stacking energy: -132.371 Base-Backbone interact. energy: 0.259 local terms energy: -172.964628 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -531.055477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.055477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.232641 (E_RNA) where: Base-Base interactions energy: -371.525 where: short stacking energy: -131.383 Base-Backbone interact. energy: -0.261 local terms energy: -162.447138 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -739.385498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.385498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.675335 (E_RNA) where: Base-Base interactions energy: -492.654 where: short stacking energy: -208.929 Base-Backbone interact. energy: -1.771 local terms energy: -247.250507 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -68.629 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -776.515715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.515715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.426885 (E_RNA) where: Base-Base interactions energy: -526.311 where: short stacking energy: -216.435 Base-Backbone interact. energy: -2.341 local terms energy: -249.774798 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -66.502 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -705.974426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.974426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.716220 (E_RNA) where: Base-Base interactions energy: -476.461 where: short stacking energy: -200.053 Base-Backbone interact. energy: -2.023 local terms energy: -229.232116 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -699.608689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.608689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.276027 (E_RNA) where: Base-Base interactions energy: -486.565 where: short stacking energy: -200.270 Base-Backbone interact. energy: 0.234 local terms energy: -215.944393 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -55.265 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -629.399932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.399932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.751777 (E_RNA) where: Base-Base interactions energy: -417.936 where: short stacking energy: -163.322 Base-Backbone interact. energy: -1.443 local terms energy: -211.372887 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -609.644417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.644417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.289332 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -164.155 Base-Backbone interact. energy: -2.546 local terms energy: -188.678574 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -577.220723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.220723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.567555 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.577 local terms energy: -196.038325 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -562.326571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.326571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.193117 (E_RNA) where: Base-Base interactions energy: -391.177 where: short stacking energy: -154.786 Base-Backbone interact. energy: 0.074 local terms energy: -173.090404 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -505.029672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.029672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.931708 (E_RNA) where: Base-Base interactions energy: -327.339 where: short stacking energy: -126.583 Base-Backbone interact. energy: 0.320 local terms energy: -181.912650 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 3.902 (S_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: 445 Temperature: 1.350000 Total energy: -492.924680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.924680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.533655 (E_RNA) where: Base-Base interactions energy: -335.045 where: short stacking energy: -132.402 Base-Backbone interact. energy: -0.429 local terms energy: -160.059674 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -768.269878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.269878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.531961 (E_RNA) where: Base-Base interactions energy: -515.777 where: short stacking energy: -206.484 Base-Backbone interact. energy: -0.564 local terms energy: -254.191244 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -62.598 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -721.814463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.814463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.471071 (E_RNA) where: Base-Base interactions energy: -487.496 where: short stacking energy: -195.538 Base-Backbone interact. energy: -0.265 local terms energy: -235.710523 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -717.637958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.637958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.129405 (E_RNA) where: Base-Base interactions energy: -483.627 where: short stacking energy: -217.194 Base-Backbone interact. energy: 0.887 local terms energy: -237.389922 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -62.538 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. 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: -665.788949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.788949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.805214 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -182.768 Base-Backbone interact. energy: 0.039 local terms energy: -227.203457 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -641.493638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.493638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.231260 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -168.293 Base-Backbone interact. energy: -1.518 local terms energy: -205.268564 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -610.163889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.163889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.413149 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -160.000 Base-Backbone interact. energy: -1.405 local terms energy: -201.283973 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -594.287156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.287156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464798 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.554 local terms energy: -185.480484 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -574.354616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.354616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.007860 (E_RNA) where: Base-Base interactions energy: -393.139 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.218 local terms energy: -182.650915 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -531.425689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.425689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.285706 (E_RNA) where: Base-Base interactions energy: -365.841 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.539 local terms energy: -168.905754 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -506.914206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.914206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.823021 (E_RNA) where: Base-Base interactions energy: -338.556 where: short stacking energy: -140.666 Base-Backbone interact. energy: -1.527 local terms energy: -169.740070 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -775.723908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.723908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.425148 (E_RNA) where: Base-Base interactions energy: -528.625 where: short stacking energy: -219.137 Base-Backbone interact. energy: -0.008 local terms energy: -249.792184 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -65.334 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -747.247404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.247404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.612647 (E_RNA) where: Base-Base interactions energy: -512.731 where: short stacking energy: -208.481 Base-Backbone interact. energy: -0.684 local terms energy: -236.198282 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -683.868708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.868708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.302134 (E_RNA) where: Base-Base interactions energy: -462.638 where: short stacking energy: -205.794 Base-Backbone interact. energy: -0.797 local terms energy: -222.867121 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -55.441 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -662.585506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.585506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.387863 (E_RNA) where: Base-Base interactions energy: -449.383 where: short stacking energy: -185.428 Base-Backbone interact. energy: -0.574 local terms energy: -214.431633 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -631.567557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.567557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.992801 (E_RNA) where: Base-Base interactions energy: -416.896 where: short stacking energy: -174.991 Base-Backbone interact. energy: -3.647 local terms energy: -214.449554 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -628.586202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.586202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.441651 (E_RNA) where: Base-Base interactions energy: -432.528 where: short stacking energy: -178.630 Base-Backbone interact. energy: -0.684 local terms energy: -197.229691 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -600.361776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.374831 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -174.770 Base-Backbone interact. energy: -0.353 local terms energy: -182.147767 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -551.101973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.101973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.160061 (E_RNA) where: Base-Base interactions energy: -363.793 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.551 local terms energy: -187.815703 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -533.401176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.401176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347453 (E_RNA) where: Base-Base interactions energy: -371.973 where: short stacking energy: -146.379 Base-Backbone interact. energy: -1.908 local terms energy: -161.466342 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -525.333529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.333529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.906872 (E_RNA) where: Base-Base interactions energy: -370.830 where: short stacking energy: -139.019 Base-Backbone interact. energy: 0.972 local terms energy: -158.048688 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -794.301655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.301655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.924689 (E_RNA) where: Base-Base interactions energy: -542.238 where: short stacking energy: -221.147 Base-Backbone interact. energy: -2.138 local terms energy: -251.548933 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -65.420 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -728.482328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.482328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.149138 (E_RNA) where: Base-Base interactions energy: -493.397 where: short stacking energy: -201.886 Base-Backbone interact. energy: -1.632 local terms energy: -236.119698 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -61.248 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -696.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.885730 (E_RNA) where: Base-Base interactions energy: -477.202 where: short stacking energy: -194.793 Base-Backbone interact. energy: -0.625 local terms energy: -221.059071 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -58.993 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -689.344008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.344008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.313589 (E_RNA) where: Base-Base interactions energy: -488.393 where: short stacking energy: -192.279 Base-Backbone interact. energy: -0.543 local terms energy: -202.377395 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -621.526148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.526148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.337654 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -183.742 Base-Backbone interact. energy: -2.550 local terms energy: -189.290079 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -600.220911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.220911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.463723 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -174.333 Base-Backbone interact. energy: 0.199 local terms energy: -185.551486 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -573.136511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.136511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453333 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -158.217 Base-Backbone interact. energy: -1.200 local terms energy: -169.623899 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -597.971821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.971821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.382425 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -174.877 Base-Backbone interact. energy: -0.029 local terms energy: -176.647412 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -547.376279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.376279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.177254 (E_RNA) where: Base-Base interactions energy: -365.508 where: short stacking energy: -139.622 Base-Backbone interact. energy: -1.304 local terms energy: -183.365289 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -521.547628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.547628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.033939 (E_RNA) where: Base-Base interactions energy: -377.122 where: short stacking energy: -153.623 Base-Backbone interact. energy: -1.068 local terms energy: -149.843931 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -793.537316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.537316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.033561 (E_RNA) where: Base-Base interactions energy: -544.824 where: short stacking energy: -231.913 Base-Backbone interact. energy: -1.023 local terms energy: -250.186873 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -66.703 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -729.466351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.466351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.295701 (E_RNA) where: Base-Base interactions energy: -484.398 where: short stacking energy: -214.233 Base-Backbone interact. energy: -0.522 local terms energy: -246.375813 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -62.844 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -709.806753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.806753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.499107 (E_RNA) where: Base-Base interactions energy: -479.384 where: short stacking energy: -200.234 Base-Backbone interact. energy: -0.117 local terms energy: -232.997554 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -655.097705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.097705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.020263 (E_RNA) where: Base-Base interactions energy: -451.190 where: short stacking energy: -184.846 Base-Backbone interact. energy: -2.294 local terms energy: -203.536574 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -54.549 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -639.123438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.123438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.358356 (E_RNA) where: Base-Base interactions energy: -441.978 where: short stacking energy: -179.364 Base-Backbone interact. energy: -1.053 local terms energy: -197.327586 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -592.537114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.537114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.458537 (E_RNA) where: Base-Base interactions energy: -398.698 where: short stacking energy: -171.164 Base-Backbone interact. energy: -1.262 local terms energy: -194.498073 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -603.693196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.693196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.450952 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -157.117 Base-Backbone interact. energy: -1.059 local terms energy: -182.974221 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -585.371041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.371041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.000593 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -172.497 Base-Backbone interact. energy: 2.133 local terms energy: -182.699085 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -511.856771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.856771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.569210 (E_RNA) where: Base-Base interactions energy: -359.581 where: short stacking energy: -160.269 Base-Backbone interact. energy: 1.818 local terms energy: -156.806880 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -526.651402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.651402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.280468 (E_RNA) where: Base-Base interactions energy: -376.960 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.363 local terms energy: -151.956797 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -783.335591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.335591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.772867 (E_RNA) where: Base-Base interactions energy: -534.778 where: short stacking energy: -213.380 Base-Backbone interact. energy: -1.601 local terms energy: -249.393863 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -736.644143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.644143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.870375 (E_RNA) where: Base-Base interactions energy: -499.098 where: short stacking energy: -227.770 Base-Backbone interact. energy: -0.488 local terms energy: -239.284935 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -61.974 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -723.427987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.427987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.389005 (E_RNA) where: Base-Base interactions energy: -497.292 where: short stacking energy: -217.221 Base-Backbone interact. energy: -0.770 local terms energy: -227.327269 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -67.299 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -685.457467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.457467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.554275 (E_RNA) where: Base-Base interactions energy: -468.876 where: short stacking energy: -191.921 Base-Backbone interact. energy: -1.477 local terms energy: -218.200847 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -655.269005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.269005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.997148 (E_RNA) where: Base-Base interactions energy: -442.822 where: short stacking energy: -194.319 Base-Backbone interact. energy: -0.979 local terms energy: -213.195592 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -59.935 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -571.858537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.858537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.793823 (E_RNA) where: Base-Base interactions energy: -395.222 where: short stacking energy: -170.955 Base-Backbone interact. energy: 1.653 local terms energy: -181.224075 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 2.935 (S_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: 450 Temperature: 1.200000 Total energy: -591.612997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.612997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.114174 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.335 local terms energy: -182.776085 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -571.315936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.638528 (E_RNA) where: Base-Base interactions energy: -386.107 where: short stacking energy: -158.245 Base-Backbone interact. energy: -1.671 local terms energy: -185.859676 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -535.460722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.460722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.003650 (E_RNA) where: Base-Base interactions energy: -358.641 where: short stacking energy: -145.712 Base-Backbone interact. energy: 1.341 local terms energy: -182.704067 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -527.023957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.023957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.060639 (E_RNA) where: Base-Base interactions energy: -364.975 where: short stacking energy: -143.991 Base-Backbone interact. energy: -1.280 local terms energy: -164.805623 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -772.712040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.712040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.487436 (E_RNA) where: Base-Base interactions energy: -522.402 where: short stacking energy: -207.763 Base-Backbone interact. energy: 2.152 local terms energy: -254.236945 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -65.978 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -728.699509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.699509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.978825 (E_RNA) where: Base-Base interactions energy: -495.652 where: short stacking energy: -215.974 Base-Backbone interact. energy: -1.565 local terms energy: -233.762296 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: 2.279 (S_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: -693.684775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.684775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.907850 (E_RNA) where: Base-Base interactions energy: -486.405 where: short stacking energy: -197.465 Base-Backbone interact. energy: -1.676 local terms energy: -207.826855 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -648.271797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.271797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.502656 (E_RNA) where: Base-Base interactions energy: -433.675 where: short stacking energy: -190.127 Base-Backbone interact. energy: -0.944 local terms energy: -215.883384 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -657.667836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.667836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.930266 (E_RNA) where: Base-Base interactions energy: -453.586 where: short stacking energy: -193.939 Base-Backbone interact. energy: -0.933 local terms energy: -206.411475 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. 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: -635.531194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.531194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.406933 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -182.933 Base-Backbone interact. energy: 1.580 local terms energy: -200.035498 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -584.604147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907842 (E_RNA) where: Base-Base interactions energy: -386.251 where: short stacking energy: -163.725 Base-Backbone interact. energy: -1.556 local terms energy: -199.101336 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -585.923580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.923580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876033 (E_RNA) where: Base-Base interactions energy: -404.535 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.548 local terms energy: -183.793098 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -553.686333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.686333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.549980 (E_RNA) where: Base-Base interactions energy: -374.477 where: short stacking energy: -149.251 Base-Backbone interact. energy: -1.862 local terms energy: -178.211515 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -560.700884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.549688 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -147.825 Base-Backbone interact. energy: -1.818 local terms energy: -166.060442 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -782.374983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.374983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.027066 (E_RNA) where: Base-Base interactions energy: -532.797 where: short stacking energy: -215.151 Base-Backbone interact. energy: -1.079 local terms energy: -250.150717 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -65.612 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -736.051555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.051555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.389312 (E_RNA) where: Base-Base interactions energy: -505.051 where: short stacking energy: -220.183 Base-Backbone interact. energy: -1.627 local terms energy: -231.712132 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -66.583 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -699.004081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.004081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.279514 (E_RNA) where: Base-Base interactions energy: -482.004 where: short stacking energy: -200.522 Base-Backbone interact. energy: 0.419 local terms energy: -219.694603 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -682.151686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.151686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.849770 (E_RNA) where: Base-Base interactions energy: -460.503 where: short stacking energy: -197.976 Base-Backbone interact. energy: -1.203 local terms energy: -222.143681 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -678.929633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.929633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.984821 (E_RNA) where: Base-Base interactions energy: -470.434 where: short stacking energy: -207.851 Base-Backbone interact. energy: -0.531 local terms energy: -210.019838 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -61.689 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -644.402380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.402380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.608973 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -181.546 Base-Backbone interact. energy: -1.119 local terms energy: -217.982276 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -594.779413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.779413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357249 (E_RNA) where: Base-Base interactions energy: -407.661 where: short stacking energy: -170.455 Base-Backbone interact. energy: 2.495 local terms energy: -192.191476 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -567.929934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.929934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825348 (E_RNA) where: Base-Base interactions energy: -385.960 where: short stacking energy: -146.094 Base-Backbone interact. energy: -0.773 local terms energy: -183.092119 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -592.066569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.066569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522456 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.184 local terms energy: -185.585223 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -534.631655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.631655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.698883 (E_RNA) where: Base-Base interactions energy: -384.174 where: short stacking energy: -157.253 Base-Backbone interact. energy: -1.264 local terms energy: -152.260912 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -791.073586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.073586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.091921 (E_RNA) where: Base-Base interactions energy: -536.460 where: short stacking energy: -211.500 Base-Backbone interact. energy: -3.011 local terms energy: -253.620332 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -750.879886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.879886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.052692 (E_RNA) where: Base-Base interactions energy: -508.029 where: short stacking energy: -227.031 Base-Backbone interact. energy: -0.830 local terms energy: -244.193704 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: 2.173 (S_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: 453 Temperature: 1.000000 Total energy: -697.309431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.309431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.061032 (E_RNA) where: Base-Base interactions energy: -476.676 where: short stacking energy: -210.853 Base-Backbone interact. energy: 1.139 local terms energy: -223.524008 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -691.915684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.915684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.529763 (E_RNA) where: Base-Base interactions energy: -469.019 where: short stacking energy: -203.637 Base-Backbone interact. energy: -0.291 local terms energy: -224.219777 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -58.951 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -669.505560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.505560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.670362 (E_RNA) where: Base-Base interactions energy: -446.756 where: short stacking energy: -193.805 Base-Backbone interact. energy: -1.010 local terms energy: -223.904308 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -58.615 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -632.696079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.696079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.942190 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -187.445 Base-Backbone interact. energy: -1.269 local terms energy: -198.737671 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -577.937937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.937937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444830 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -156.620 Base-Backbone interact. energy: -1.317 local terms energy: -173.969934 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 3.507 (S_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: 453 Temperature: 1.250000 Total energy: -590.771424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753338 (E_RNA) where: Base-Base interactions energy: -415.393 where: short stacking energy: -167.349 Base-Backbone interact. energy: -1.344 local terms energy: -176.016020 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -569.858396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.298900 (E_RNA) where: Base-Base interactions energy: -384.845 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.536 local terms energy: -186.917983 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -503.666451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.666451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.076987 (E_RNA) where: Base-Base interactions energy: -348.095 where: short stacking energy: -139.268 Base-Backbone interact. energy: -1.391 local terms energy: -157.591491 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -781.875284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.875284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.129668 (E_RNA) where: Base-Base interactions energy: -535.264 where: short stacking energy: -213.087 Base-Backbone interact. energy: -3.353 local terms energy: -245.513488 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -738.392938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.392938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.254745 (E_RNA) where: Base-Base interactions energy: -497.206 where: short stacking energy: -219.344 Base-Backbone interact. energy: -1.458 local terms energy: -242.590757 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -66.303 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -709.586048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.586048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.559958 (E_RNA) where: Base-Base interactions energy: -478.394 where: short stacking energy: -190.866 Base-Backbone interact. energy: 0.116 local terms energy: -233.281708 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -658.317225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.317225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.931767 (E_RNA) where: Base-Base interactions energy: -448.624 where: short stacking energy: -198.439 Base-Backbone interact. energy: -1.408 local terms energy: -210.899783 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -60.294 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -659.677135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.677135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.138896 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -182.315 Base-Backbone interact. energy: 0.338 local terms energy: -211.698439 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -650.590155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.590155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.280603 (E_RNA) where: Base-Base interactions energy: -438.675 where: short stacking energy: -189.641 Base-Backbone interact. energy: -0.162 local terms energy: -214.443056 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -58.050 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -578.281678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.281678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549794 (E_RNA) where: Base-Base interactions energy: -392.519 where: short stacking energy: -157.707 Base-Backbone interact. energy: -1.050 local terms energy: -186.980625 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -591.426094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.426094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854861 (E_RNA) where: Base-Base interactions energy: -395.954 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.414 local terms energy: -196.487084 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -554.073228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.018492 (E_RNA) where: Base-Base interactions energy: -378.299 where: short stacking energy: -133.563 Base-Backbone interact. energy: 0.594 local terms energy: -179.314023 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -504.407097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.407097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.195579 (E_RNA) where: Base-Base interactions energy: -347.760 where: short stacking energy: -124.341 Base-Backbone interact. energy: 3.490 local terms energy: -164.924782 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -768.455706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.455706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.709499 (E_RNA) where: Base-Base interactions energy: -530.277 where: short stacking energy: -205.149 Base-Backbone interact. energy: -2.611 local terms energy: -236.822206 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -732.446299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.446299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.177258 (E_RNA) where: Base-Base interactions energy: -503.804 where: short stacking energy: -191.057 Base-Backbone interact. energy: -1.520 local terms energy: -228.853214 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -717.750506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.750506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.356548 (E_RNA) where: Base-Base interactions energy: -505.669 where: short stacking energy: -220.065 Base-Backbone interact. energy: -1.597 local terms energy: -212.090332 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -693.273122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.273122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.596793 (E_RNA) where: Base-Base interactions energy: -473.124 where: short stacking energy: -205.270 Base-Backbone interact. energy: -1.575 local terms energy: -220.897202 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -680.261464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.261464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.782583 (E_RNA) where: Base-Base interactions energy: -474.776 where: short stacking energy: -205.997 Base-Backbone interact. energy: 0.201 local terms energy: -208.207111 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -617.386587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.386587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.802708 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -181.885 Base-Backbone interact. energy: -0.021 local terms energy: -190.987173 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -555.768239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.768239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.481984 (E_RNA) where: Base-Base interactions energy: -382.472 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.459 local terms energy: -177.551165 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 4.714 (S_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: 455 Temperature: 1.250000 Total energy: -570.419891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.419891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484162 (E_RNA) where: Base-Base interactions energy: -381.136 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.401 local terms energy: -190.947505 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -567.236372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.236372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.374510 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.388 local terms energy: -179.411988 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -520.252882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.252882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.165234 (E_RNA) where: Base-Base interactions energy: -351.729 where: short stacking energy: -142.072 Base-Backbone interact. energy: -3.254 local terms energy: -168.182378 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -768.389207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.389207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.755692 (E_RNA) where: Base-Base interactions energy: -536.849 where: short stacking energy: -224.366 Base-Backbone interact. energy: 1.015 local terms energy: -233.921375 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -759.112048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.112048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.054133 (E_RNA) where: Base-Base interactions energy: -513.777 where: short stacking energy: -211.599 Base-Backbone interact. energy: -2.619 local terms energy: -244.658071 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -706.662867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.662867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.306698 (E_RNA) where: Base-Base interactions energy: -489.652 where: short stacking energy: -196.671 Base-Backbone interact. energy: 3.112 local terms energy: -221.766654 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -57.489 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -660.677618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.677618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.740331 (E_RNA) where: Base-Base interactions energy: -458.188 where: short stacking energy: -194.153 Base-Backbone interact. energy: -1.741 local terms energy: -203.810883 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -659.346090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.346090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.830773 (E_RNA) where: Base-Base interactions energy: -451.179 where: short stacking energy: -195.678 Base-Backbone interact. energy: -0.697 local terms energy: -208.955015 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -662.767938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.767938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.797340 (E_RNA) where: Base-Base interactions energy: -457.477 where: short stacking energy: -192.447 Base-Backbone interact. energy: 0.027 local terms energy: -208.347789 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -576.569544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.569544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.094062 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -163.677 Base-Backbone interact. energy: -1.922 local terms energy: -190.737898 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -569.557918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.557918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571753 (E_RNA) where: Base-Base interactions energy: -366.230 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.839 local terms energy: -209.503536 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -541.549495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.549495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.070225 (E_RNA) where: Base-Base interactions energy: -378.564 where: short stacking energy: -154.297 Base-Backbone interact. energy: 0.248 local terms energy: -166.754255 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -516.635698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.635698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.283275 (E_RNA) where: Base-Base interactions energy: -357.946 where: short stacking energy: -135.006 Base-Backbone interact. energy: -0.134 local terms energy: -161.203653 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -759.701903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.701903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.642012 (E_RNA) where: Base-Base interactions energy: -543.006 where: short stacking energy: -216.433 Base-Backbone interact. energy: 0.219 local terms energy: -219.854424 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -758.738748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.738748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.318324 (E_RNA) where: Base-Base interactions energy: -514.469 where: short stacking energy: -214.509 Base-Backbone interact. energy: -0.726 local terms energy: -245.123305 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -66.233 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -720.200768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.200768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.389129 (E_RNA) where: Base-Base interactions energy: -486.447 where: short stacking energy: -216.143 Base-Backbone interact. energy: -1.446 local terms energy: -234.496141 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -69.212 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -657.199322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.199322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.405033 (E_RNA) where: Base-Base interactions energy: -453.359 where: short stacking energy: -194.853 Base-Backbone interact. energy: 3.443 local terms energy: -209.489042 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -626.013294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.013294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.459459 (E_RNA) where: Base-Base interactions energy: -421.350 where: short stacking energy: -165.499 Base-Backbone interact. energy: 0.277 local terms energy: -207.386556 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -656.230407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.230407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.109857 (E_RNA) where: Base-Base interactions energy: -445.278 where: short stacking energy: -175.026 Base-Backbone interact. energy: 2.525 local terms energy: -215.356026 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -594.242634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.242634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645050 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -148.680 Base-Backbone interact. energy: 0.114 local terms energy: -204.817142 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -564.571601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.571601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.499200 (E_RNA) where: Base-Base interactions energy: -382.938 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.963 local terms energy: -183.598224 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -557.533600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.533600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617167 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -160.082 Base-Backbone interact. energy: -1.900 local terms energy: -158.943414 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -520.854718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.854718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.144778 (E_RNA) where: Base-Base interactions energy: -348.848 where: short stacking energy: -142.517 Base-Backbone interact. energy: -0.873 local terms energy: -173.424470 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -770.266510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.266510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.940854 (E_RNA) where: Base-Base interactions energy: -530.581 where: short stacking energy: -216.347 Base-Backbone interact. energy: -1.962 local terms energy: -240.397178 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -69.401 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -740.860500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.860500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.604707 (E_RNA) where: Base-Base interactions energy: -507.623 where: short stacking energy: -199.790 Base-Backbone interact. energy: -0.860 local terms energy: -235.121143 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -58.221 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -707.592351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.592351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.944030 (E_RNA) where: Base-Base interactions energy: -471.709 where: short stacking energy: -202.290 Base-Backbone interact. energy: -0.419 local terms energy: -237.816428 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -66.682 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -688.615397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.615397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.643203 (E_RNA) where: Base-Base interactions energy: -469.489 where: short stacking energy: -211.462 Base-Backbone interact. energy: -0.680 local terms energy: -220.474542 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -61.714 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -668.500711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.500711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.553558 (E_RNA) where: Base-Base interactions energy: -446.302 where: short stacking energy: -192.431 Base-Backbone interact. energy: -1.675 local terms energy: -223.576622 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -621.008590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.008590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.717252 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.114 local terms energy: -193.833952 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -572.606818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.998304 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -164.053 Base-Backbone interact. energy: 0.701 local terms energy: -174.905893 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -590.743250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.743250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.642337 (E_RNA) where: Base-Base interactions energy: -395.908 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.578 local terms energy: -197.156055 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -562.140821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.140821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.746516 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -162.706 Base-Backbone interact. energy: 2.409 local terms energy: -182.877685 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -499.544839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.544839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.656781 (E_RNA) where: Base-Base interactions energy: -341.826 where: short stacking energy: -133.726 Base-Backbone interact. energy: 2.869 local terms energy: -165.699204 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -773.320853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.320853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.725082 (E_RNA) where: Base-Base interactions energy: -533.896 where: short stacking energy: -218.125 Base-Backbone interact. energy: -0.543 local terms energy: -240.286283 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -62.265 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -763.584066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.584066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.830938 (E_RNA) where: Base-Base interactions energy: -525.172 where: short stacking energy: -207.569 Base-Backbone interact. energy: -1.882 local terms energy: -238.776603 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -721.259078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.259078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.231650 (E_RNA) where: Base-Base interactions energy: -480.203 where: short stacking energy: -200.461 Base-Backbone interact. energy: 0.296 local terms energy: -243.324431 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -67.189 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -671.101148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.101148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.988976 (E_RNA) where: Base-Base interactions energy: -464.891 where: short stacking energy: -193.403 Base-Backbone interact. energy: -0.493 local terms energy: -208.605662 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -648.128843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.128843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.132320 (E_RNA) where: Base-Base interactions energy: -456.619 where: short stacking energy: -184.074 Base-Backbone interact. energy: -1.229 local terms energy: -192.284728 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -593.491344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.491344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.313284 (E_RNA) where: Base-Base interactions energy: -400.921 where: short stacking energy: -165.379 Base-Backbone interact. energy: 0.376 local terms energy: -197.768199 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -595.749642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.749642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.242106 (E_RNA) where: Base-Base interactions energy: -399.814 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.451 local terms energy: -197.977187 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -559.174641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.174641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180136 (E_RNA) where: Base-Base interactions energy: -382.838 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.339 local terms energy: -179.003647 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -560.778499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.450438 (E_RNA) where: Base-Base interactions energy: -371.896 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.584 local terms energy: -190.970687 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -511.758745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.758745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.016369 (E_RNA) where: Base-Base interactions energy: -356.578 where: short stacking energy: -129.585 Base-Backbone interact. energy: 0.352 local terms energy: -157.790734 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -770.279592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.279592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.602456 (E_RNA) where: Base-Base interactions energy: -530.697 where: short stacking energy: -223.637 Base-Backbone interact. energy: 2.450 local terms energy: -244.355628 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -64.453 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -744.391159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.391159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.643643 (E_RNA) where: Base-Base interactions energy: -520.696 where: short stacking energy: -213.698 Base-Backbone interact. energy: 0.154 local terms energy: -226.101744 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -63.960 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -722.245561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.245561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.040903 (E_RNA) where: Base-Base interactions energy: -491.878 where: short stacking energy: -200.681 Base-Backbone interact. energy: -0.812 local terms energy: -231.351036 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -701.241503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.241503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.631253 (E_RNA) where: Base-Base interactions energy: -464.558 where: short stacking energy: -184.918 Base-Backbone interact. energy: -2.851 local terms energy: -235.222482 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -677.320328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.320328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.702576 (E_RNA) where: Base-Base interactions energy: -470.901 where: short stacking energy: -206.775 Base-Backbone interact. energy: -1.563 local terms energy: -206.238383 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -638.111675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.111675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.881611 (E_RNA) where: Base-Base interactions energy: -450.029 where: short stacking energy: -169.508 Base-Backbone interact. energy: 5.316 local terms energy: -196.168901 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -619.675007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.675007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.883228 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -173.548 Base-Backbone interact. energy: 0.155 local terms energy: -194.158721 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -561.416259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.416259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434322 (E_RNA) where: Base-Base interactions energy: -391.101 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.333 local terms energy: -171.999952 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -555.554161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.763874 (E_RNA) where: Base-Base interactions energy: -383.409 where: short stacking energy: -158.346 Base-Backbone interact. energy: 6.384 local terms energy: -181.738737 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -501.427935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.427935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.811367 (E_RNA) where: Base-Base interactions energy: -332.744 where: short stacking energy: -146.030 Base-Backbone interact. energy: -0.324 local terms energy: -174.743661 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -760.457344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.457344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.273137 (E_RNA) where: Base-Base interactions energy: -511.257 where: short stacking energy: -214.009 Base-Backbone interact. energy: -0.844 local terms energy: -251.172255 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -65.688 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -708.349635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.349635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.419234 (E_RNA) where: Base-Base interactions energy: -482.967 where: short stacking energy: -203.986 Base-Backbone interact. energy: -1.302 local terms energy: -226.150317 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -711.440394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.440394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.565157 (E_RNA) where: Base-Base interactions energy: -479.813 where: short stacking energy: -193.874 Base-Backbone interact. energy: -0.777 local terms energy: -232.975590 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 2.125 (S_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: 461 Temperature: 1.050000 Total energy: -673.498110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.498110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.889523 (E_RNA) where: Base-Base interactions energy: -459.410 where: short stacking energy: -195.413 Base-Backbone interact. energy: -0.407 local terms energy: -215.072102 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -54.380 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -648.262259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.262259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.343232 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -177.442 Base-Backbone interact. energy: 0.943 local terms energy: -208.532423 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -583.124278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.124278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.793939 (E_RNA) where: Base-Base interactions energy: -390.183 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.089 local terms energy: -195.522280 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -565.867093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.867093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580912 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -154.197 Base-Backbone interact. energy: 1.864 local terms energy: -188.702071 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -562.899758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.899758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.823171 (E_RNA) where: Base-Base interactions energy: -378.586 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.854 local terms energy: -187.383206 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -533.472495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.472495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.048627 (E_RNA) where: Base-Base interactions energy: -337.394 where: short stacking energy: -141.086 Base-Backbone interact. energy: 0.906 local terms energy: -199.559812 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 2.576 (S_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: 461 Temperature: 1.350000 Total energy: -522.821552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.821552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.543762 (E_RNA) where: Base-Base interactions energy: -363.676 where: short stacking energy: -146.309 Base-Backbone interact. energy: -0.609 local terms energy: -162.259177 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -768.005850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.005850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.647571 (E_RNA) where: Base-Base interactions energy: -529.218 where: short stacking energy: -221.822 Base-Backbone interact. energy: -0.309 local terms energy: -240.120595 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -712.678381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.678381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.687867 (E_RNA) where: Base-Base interactions energy: -492.254 where: short stacking energy: -208.316 Base-Backbone interact. energy: -0.381 local terms energy: -222.053176 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -734.606952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.606952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.470629 (E_RNA) where: Base-Base interactions energy: -504.843 where: short stacking energy: -206.064 Base-Backbone interact. energy: -1.184 local terms energy: -232.443293 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -68.803 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -680.468951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.468951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.743041 (E_RNA) where: Base-Base interactions energy: -456.192 where: short stacking energy: -205.334 Base-Backbone interact. energy: 2.757 local terms energy: -228.308132 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -644.414411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.414411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.388426 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -192.093 Base-Backbone interact. energy: -2.170 local terms energy: -202.039032 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -620.297006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.297006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.337110 (E_RNA) where: Base-Base interactions energy: -439.636 where: short stacking energy: -164.072 Base-Backbone interact. energy: 0.717 local terms energy: -184.419011 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -591.490939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.490939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.748068 (E_RNA) where: Base-Base interactions energy: -396.226 where: short stacking energy: -175.352 Base-Backbone interact. energy: 0.228 local terms energy: -198.750237 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -542.120671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.120671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.025577 (E_RNA) where: Base-Base interactions energy: -361.460 where: short stacking energy: -144.225 Base-Backbone interact. energy: 0.262 local terms energy: -182.828079 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -542.124378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.124378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.182102 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.417 local terms energy: -180.387166 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. 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: -508.860918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.860918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.485131 (E_RNA) where: Base-Base interactions energy: -344.763 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.526 local terms energy: -167.196500 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -769.295922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.295922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.325547 (E_RNA) where: Base-Base interactions energy: -542.101 where: short stacking energy: -226.015 Base-Backbone interact. energy: 1.655 local terms energy: -230.880396 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -60.731 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -743.300767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.300767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.840775 (E_RNA) where: Base-Base interactions energy: -506.827 where: short stacking energy: -213.275 Base-Backbone interact. energy: -1.026 local terms energy: -237.987978 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -64.798 Dist. restrs. and SS energy: 2.540 (S_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: 463 Temperature: 1.000000 Total energy: -684.260586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.260586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.553502 (E_RNA) where: Base-Base interactions energy: -463.583 where: short stacking energy: -198.494 Base-Backbone interact. energy: -0.602 local terms energy: -221.368328 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -56.665 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -650.625765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.625765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.413051 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -187.233 Base-Backbone interact. energy: -0.840 local terms energy: -213.273267 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -668.104972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.104972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.236856 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -187.201 Base-Backbone interact. energy: -0.981 local terms energy: -226.246971 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -618.133004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.133004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.243787 (E_RNA) where: Base-Base interactions energy: -415.264 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.025 local terms energy: -204.955314 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -571.758779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.758779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.079552 (E_RNA) where: Base-Base interactions energy: -393.044 where: short stacking energy: -157.598 Base-Backbone interact. energy: -1.468 local terms energy: -178.566899 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -531.554778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.554778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.989742 (E_RNA) where: Base-Base interactions energy: -364.448 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.339 local terms energy: -170.202718 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -571.519759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.519759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114112 (E_RNA) where: Base-Base interactions energy: -376.690 where: short stacking energy: -153.005 Base-Backbone interact. energy: -1.128 local terms energy: -198.296390 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -503.162367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.162367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.584994 (E_RNA) where: Base-Base interactions energy: -338.557 where: short stacking energy: -122.701 Base-Backbone interact. energy: -0.396 local terms energy: -166.631519 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -757.622909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.622909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.712268 (E_RNA) where: Base-Base interactions energy: -518.117 where: short stacking energy: -217.210 Base-Backbone interact. energy: 0.210 local terms energy: -241.805033 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -61.648 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -773.290409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.290409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.430036 (E_RNA) where: Base-Base interactions energy: -533.807 where: short stacking energy: -208.258 Base-Backbone interact. energy: 0.610 local terms energy: -242.233879 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 2.140 (S_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: 464 Temperature: 1.000000 Total energy: -667.967883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.967883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.632113 (E_RNA) where: Base-Base interactions energy: -458.979 where: short stacking energy: -194.664 Base-Backbone interact. energy: 1.261 local terms energy: -211.913966 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -688.940204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.940204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.474684 (E_RNA) where: Base-Base interactions energy: -479.360 where: short stacking energy: -207.086 Base-Backbone interact. energy: 0.253 local terms energy: -211.367773 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -646.798952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.798952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.852729 (E_RNA) where: Base-Base interactions energy: -439.734 where: short stacking energy: -188.193 Base-Backbone interact. energy: 2.426 local terms energy: -212.545282 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -55.091 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -633.122538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.122538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.172882 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -201.105 Base-Backbone interact. energy: -0.106 local terms energy: -201.061800 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -572.000968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.125470 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.500 local terms energy: -186.790324 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -547.750282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.750282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.978565 (E_RNA) where: Base-Base interactions energy: -365.729 where: short stacking energy: -157.504 Base-Backbone interact. energy: 0.030 local terms energy: -184.279474 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -543.783625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.783625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.868340 (E_RNA) where: Base-Base interactions energy: -373.399 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.830 local terms energy: -171.639743 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -558.013006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.013006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100168 (E_RNA) where: Base-Base interactions energy: -392.208 where: short stacking energy: -162.842 Base-Backbone interact. energy: -1.714 local terms energy: -166.178012 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -767.435162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.435162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.878219 (E_RNA) where: Base-Base interactions energy: -531.378 where: short stacking energy: -219.414 Base-Backbone interact. energy: 1.099 local terms energy: -238.599210 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -59.500 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -732.166163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.166163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.498778 (E_RNA) where: Base-Base interactions energy: -497.738 where: short stacking energy: -216.765 Base-Backbone interact. energy: -0.082 local terms energy: -237.678884 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: 3.333 (S_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: 465 Temperature: 1.000000 Total energy: -680.050716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.050716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.996548 (E_RNA) where: Base-Base interactions energy: -462.330 where: short stacking energy: -188.473 Base-Backbone interact. energy: -0.304 local terms energy: -219.361909 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 1.946 (S_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: 465 Temperature: 1.050000 Total energy: -661.933458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.933458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.112624 (E_RNA) where: Base-Base interactions energy: -450.858 where: short stacking energy: -186.141 Base-Backbone interact. energy: -1.084 local terms energy: -212.170616 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -53.459 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -618.197456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.197456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.790977 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -178.895 Base-Backbone interact. energy: 4.617 local terms energy: -193.977194 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -619.326448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.326448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.686332 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.327 local terms energy: -208.580209 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -591.667186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.667186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227877 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -175.734 Base-Backbone interact. energy: 0.560 local terms energy: -186.058990 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -599.842317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.842317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263733 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -173.931 Base-Backbone interact. energy: -1.092 local terms energy: -201.544899 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -533.621230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.621230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.169047 (E_RNA) where: Base-Base interactions energy: -357.640 where: short stacking energy: -139.683 Base-Backbone interact. energy: -0.305 local terms energy: -179.224529 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -511.507071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.507071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.806533 (E_RNA) where: Base-Base interactions energy: -349.471 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.998 local terms energy: -164.337338 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -763.005083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.005083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.787649 (E_RNA) where: Base-Base interactions energy: -529.292 where: short stacking energy: -225.966 Base-Backbone interact. energy: -0.756 local terms energy: -234.739829 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -63.706 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -732.308291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.308291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.849208 (E_RNA) where: Base-Base interactions energy: -503.878 where: short stacking energy: -216.358 Base-Backbone interact. energy: -0.377 local terms energy: -230.594771 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -68.418 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -672.877559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.877559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.626361 (E_RNA) where: Base-Base interactions energy: -461.066 where: short stacking energy: -188.612 Base-Backbone interact. energy: 0.457 local terms energy: -214.016857 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -58.285 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -665.613320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.613320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.147252 (E_RNA) where: Base-Base interactions energy: -448.337 where: short stacking energy: -188.610 Base-Backbone interact. energy: -0.165 local terms energy: -219.644973 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -629.613095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.613095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.354186 (E_RNA) where: Base-Base interactions energy: -451.652 where: short stacking energy: -173.114 Base-Backbone interact. energy: 3.069 local terms energy: -183.771429 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -603.242176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.242176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.838120 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.608 local terms energy: -192.220111 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -586.280488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.280488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.439762 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.188 local terms energy: -189.618067 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -556.171129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.947970 (E_RNA) where: Base-Base interactions energy: -388.116 where: short stacking energy: -155.671 Base-Backbone interact. energy: -1.223 local terms energy: -171.608964 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -493.288194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.288194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.620373 (E_RNA) where: Base-Base interactions energy: -338.040 where: short stacking energy: -130.735 Base-Backbone interact. energy: -0.780 local terms energy: -156.799695 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -468.350071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.350071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.186186 (E_RNA) where: Base-Base interactions energy: -305.779 where: short stacking energy: -134.824 Base-Backbone interact. energy: 1.823 local terms energy: -170.230207 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -774.025071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.025071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.481898 (E_RNA) where: Base-Base interactions energy: -534.493 where: short stacking energy: -215.398 Base-Backbone interact. energy: 0.222 local terms energy: -241.211095 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -742.932613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.932613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.359434 (E_RNA) where: Base-Base interactions energy: -500.835 where: short stacking energy: -213.203 Base-Backbone interact. energy: 1.983 local terms energy: -246.507699 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -674.302600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.302600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.498389 (E_RNA) where: Base-Base interactions energy: -456.541 where: short stacking energy: -192.903 Base-Backbone interact. energy: -1.046 local terms energy: -218.911178 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -678.319270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.319270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.148478 (E_RNA) where: Base-Base interactions energy: -452.588 where: short stacking energy: -187.189 Base-Backbone interact. energy: -2.292 local terms energy: -225.268066 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -635.033084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.033084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.645614 (E_RNA) where: Base-Base interactions energy: -445.579 where: short stacking energy: -179.812 Base-Backbone interact. energy: -0.976 local terms energy: -192.091377 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -586.364746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.254844 (E_RNA) where: Base-Base interactions energy: -388.021 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.744 local terms energy: -201.489342 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -583.109645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.109645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.116588 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -161.002 Base-Backbone interact. energy: 0.988 local terms energy: -179.287051 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 2.007 (S_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: 467 Temperature: 1.250000 Total energy: -543.685785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.685785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.012699 (E_RNA) where: Base-Base interactions energy: -373.545 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.562 local terms energy: -171.906546 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -519.665871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.665871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.946074 (E_RNA) where: Base-Base interactions energy: -360.605 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.413 local terms energy: -161.927994 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -457.450101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.450101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.408520 (E_RNA) where: Base-Base interactions energy: -314.311 where: short stacking energy: -117.392 Base-Backbone interact. energy: -1.466 local terms energy: -145.631327 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -766.801368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.801368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.228634 (E_RNA) where: Base-Base interactions energy: -518.503 where: short stacking energy: -211.692 Base-Backbone interact. energy: 0.621 local terms energy: -250.346569 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -62.421 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -725.188739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.188739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.964628 (E_RNA) where: Base-Base interactions energy: -480.261 where: short stacking energy: -198.875 Base-Backbone interact. energy: -0.748 local terms energy: -245.955803 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -64.973 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -732.019727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.019727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.366678 (E_RNA) where: Base-Base interactions energy: -492.549 where: short stacking energy: -207.518 Base-Backbone interact. energy: -0.622 local terms energy: -240.195583 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -674.870975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.870975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.478348 (E_RNA) where: Base-Base interactions energy: -468.173 where: short stacking energy: -193.791 Base-Backbone interact. energy: -1.239 local terms energy: -208.066401 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -56.308 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -614.933188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.933188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.955111 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.643 local terms energy: -187.384020 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -672.080933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.080933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.671930 (E_RNA) where: Base-Base interactions energy: -466.615 where: short stacking energy: -204.497 Base-Backbone interact. energy: -1.189 local terms energy: -206.867205 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 2.591 (S_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: 468 Temperature: 1.200000 Total energy: -604.589913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.589913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.703868 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.068 local terms energy: -214.339772 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -587.351438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032932 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.750 local terms energy: -166.569081 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -515.417121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.417121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.780520 (E_RNA) where: Base-Base interactions energy: -339.743 where: short stacking energy: -140.893 Base-Backbone interact. energy: 0.048 local terms energy: -178.085804 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -531.305867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.305867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.346587 (E_RNA) where: Base-Base interactions energy: -350.466 where: short stacking energy: -151.247 Base-Backbone interact. energy: -0.491 local terms energy: -183.389149 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -756.508991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.508991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.094501 (E_RNA) where: Base-Base interactions energy: -522.383 where: short stacking energy: -216.145 Base-Backbone interact. energy: 1.176 local terms energy: -236.887430 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -56.376 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -725.366534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.366534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.716595 (E_RNA) where: Base-Base interactions energy: -498.159 where: short stacking energy: -225.304 Base-Backbone interact. energy: -0.934 local terms energy: -229.623757 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -61.369 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -710.217907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.217907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.065568 (E_RNA) where: Base-Base interactions energy: -473.185 where: short stacking energy: -214.681 Base-Backbone interact. energy: 0.276 local terms energy: -240.156125 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -63.765 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -679.541786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.541786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.844036 (E_RNA) where: Base-Base interactions energy: -457.285 where: short stacking energy: -185.244 Base-Backbone interact. energy: -0.635 local terms energy: -223.924449 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -623.351841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.351841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.740926 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.458 local terms energy: -204.521803 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -613.133909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.133909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.655735 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -176.367 Base-Backbone interact. energy: -0.791 local terms energy: -186.493133 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -599.933925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.933925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941451 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -164.287 Base-Backbone interact. energy: 0.331 local terms energy: -187.683098 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -585.512370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.512370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982008 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -175.180 Base-Backbone interact. energy: -1.031 local terms energy: -181.519626 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -528.187906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.187906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.237221 (E_RNA) where: Base-Base interactions energy: -344.607 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.943 local terms energy: -185.686698 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -519.233994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.233994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.276910 (E_RNA) where: Base-Base interactions energy: -351.663 where: short stacking energy: -142.139 Base-Backbone interact. energy: 1.235 local terms energy: -172.849155 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -751.738479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.738479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.272510 (E_RNA) where: Base-Base interactions energy: -500.360 where: short stacking energy: -225.806 Base-Backbone interact. energy: 0.437 local terms energy: -254.349756 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -735.894233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.894233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.089582 (E_RNA) where: Base-Base interactions energy: -506.760 where: short stacking energy: -206.935 Base-Backbone interact. energy: -0.781 local terms energy: -230.549005 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -697.427625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.427625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.735385 (E_RNA) where: Base-Base interactions energy: -471.674 where: short stacking energy: -214.162 Base-Backbone interact. energy: 1.169 local terms energy: -229.230709 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -692.879917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.879917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.144395 (E_RNA) where: Base-Base interactions energy: -456.975 where: short stacking energy: -184.334 Base-Backbone interact. energy: -1.024 local terms energy: -237.144936 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 2.264 (S_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: 470 Temperature: 1.100000 Total energy: -655.767491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.767491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.105489 (E_RNA) where: Base-Base interactions energy: -452.380 where: short stacking energy: -193.702 Base-Backbone interact. energy: 0.244 local terms energy: -205.969762 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -59.113 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -596.814030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.814030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555827 (E_RNA) where: Base-Base interactions energy: -399.553 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.435 local terms energy: -198.568026 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -636.354689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.354689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.562233 (E_RNA) where: Base-Base interactions energy: -437.692 where: short stacking energy: -183.924 Base-Backbone interact. energy: -0.039 local terms energy: -206.832040 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -54.463 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -580.460133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.460133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.732359 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -156.695 Base-Backbone interact. energy: -1.030 local terms energy: -198.439881 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -541.224853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.224853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.843843 (E_RNA) where: Base-Base interactions energy: -370.392 where: short stacking energy: -143.922 Base-Backbone interact. energy: -1.128 local terms energy: -171.324015 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -541.581718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.581718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.197915 (E_RNA) where: Base-Base interactions energy: -371.452 where: short stacking energy: -153.001 Base-Backbone interact. energy: 2.233 local terms energy: -174.978457 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -765.670368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.670368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.026447 (E_RNA) where: Base-Base interactions energy: -519.946 where: short stacking energy: -227.291 Base-Backbone interact. energy: 0.656 local terms energy: -248.736251 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -66.557 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -728.453307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.453307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.648326 (E_RNA) where: Base-Base interactions energy: -503.559 where: short stacking energy: -206.217 Base-Backbone interact. energy: 2.471 local terms energy: -229.560290 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -701.196295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.196295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.665954 (E_RNA) where: Base-Base interactions energy: -474.568 where: short stacking energy: -198.644 Base-Backbone interact. energy: -0.137 local terms energy: -228.961157 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -682.287322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.287322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.021126 (E_RNA) where: Base-Base interactions energy: -462.402 where: short stacking energy: -176.796 Base-Backbone interact. energy: -0.895 local terms energy: -220.724000 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -666.499526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.499526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.073587 (E_RNA) where: Base-Base interactions energy: -453.173 where: short stacking energy: -192.336 Base-Backbone interact. energy: -1.442 local terms energy: -213.459236 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -600.095475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.270640 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -169.296 Base-Backbone interact. energy: -1.220 local terms energy: -196.765975 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 2.175 (S_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: 471 Temperature: 1.200000 Total energy: -584.210969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.210969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119305 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -166.898 Base-Backbone interact. energy: 0.055 local terms energy: -194.458781 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -582.041291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362236 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -158.899 Base-Backbone interact. energy: 1.194 local terms energy: -182.664600 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -540.175980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.175980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.340022 (E_RNA) where: Base-Base interactions energy: -359.158 where: short stacking energy: -141.907 Base-Backbone interact. energy: -1.957 local terms energy: -183.224948 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -512.075745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.075745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.045270 (E_RNA) where: Base-Base interactions energy: -359.209 where: short stacking energy: -140.565 Base-Backbone interact. energy: -0.500 local terms energy: -154.336263 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -739.200960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.200960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.342089 (E_RNA) where: Base-Base interactions energy: -495.533 where: short stacking energy: -203.603 Base-Backbone interact. energy: -0.026 local terms energy: -245.782741 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -59.735 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -717.820400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.820400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.752888 (E_RNA) where: Base-Base interactions energy: -487.158 where: short stacking energy: -210.362 Base-Backbone interact. energy: -2.362 local terms energy: -231.233394 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -724.366880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.366880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.236983 (E_RNA) where: Base-Base interactions energy: -503.850 where: short stacking energy: -200.797 Base-Backbone interact. energy: -2.334 local terms energy: -220.052787 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -692.590491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.590491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.590728 (E_RNA) where: Base-Base interactions energy: -464.043 where: short stacking energy: -198.019 Base-Backbone interact. energy: -0.176 local terms energy: -230.371911 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -600.619139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.619139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.606730 (E_RNA) where: Base-Base interactions energy: -416.241 where: short stacking energy: -156.430 Base-Backbone interact. energy: 0.641 local terms energy: -187.006961 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -610.137572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.137572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.425611 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -168.361 Base-Backbone interact. energy: 0.416 local terms energy: -195.614644 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -589.080672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.080672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.079881 (E_RNA) where: Base-Base interactions energy: -392.421 where: short stacking energy: -161.782 Base-Backbone interact. energy: 1.609 local terms energy: -200.268398 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -540.603807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.603807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782119 (E_RNA) where: Base-Base interactions energy: -384.160 where: short stacking energy: -166.819 Base-Backbone interact. energy: -1.853 local terms energy: -156.768350 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -537.237398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.237398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.183398 (E_RNA) where: Base-Base interactions energy: -356.956 where: short stacking energy: -144.525 Base-Backbone interact. energy: -1.159 local terms energy: -180.068594 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -510.053816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.053816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.574817 (E_RNA) where: Base-Base interactions energy: -338.946 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.583 local terms energy: -176.045601 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -742.482534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.482534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.719445 (E_RNA) where: Base-Base interactions energy: -510.729 where: short stacking energy: -224.649 Base-Backbone interact. energy: -0.034 local terms energy: -232.956600 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -68.696 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -733.991523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.991523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.281796 (E_RNA) where: Base-Base interactions energy: -507.904 where: short stacking energy: -200.010 Base-Backbone interact. energy: -0.788 local terms energy: -227.589302 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -709.006149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.006149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.606948 (E_RNA) where: Base-Base interactions energy: -498.969 where: short stacking energy: -200.261 Base-Backbone interact. energy: -0.266 local terms energy: -213.371985 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -673.316867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.316867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.179665 (E_RNA) where: Base-Base interactions energy: -453.793 where: short stacking energy: -192.569 Base-Backbone interact. energy: -0.652 local terms energy: -220.735181 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -59.362 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -644.517520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.517520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.259674 (E_RNA) where: Base-Base interactions energy: -456.561 where: short stacking energy: -195.020 Base-Backbone interact. energy: 0.433 local terms energy: -190.131316 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -629.754984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.754984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.005396 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -179.522 Base-Backbone interact. energy: -1.976 local terms energy: -198.325058 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -590.510091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428265 (E_RNA) where: Base-Base interactions energy: -408.887 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.489 local terms energy: -183.052517 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -536.807464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.807464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.662919 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -134.885 Base-Backbone interact. energy: -1.274 local terms energy: -169.847272 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -530.579917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.579917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.186558 (E_RNA) where: Base-Base interactions energy: -365.206 where: short stacking energy: -144.072 Base-Backbone interact. energy: 2.091 local terms energy: -169.071182 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -526.559805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.559805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.703148 (E_RNA) where: Base-Base interactions energy: -365.807 where: short stacking energy: -146.561 Base-Backbone interact. energy: 2.593 local terms energy: -165.488910 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -752.485902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.485902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.845506 (E_RNA) where: Base-Base interactions energy: -519.650 where: short stacking energy: -199.046 Base-Backbone interact. energy: -0.585 local terms energy: -234.610505 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: 2.360 (S_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: 474 Temperature: 0.950000 Total energy: -712.241666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.241666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.168041 (E_RNA) where: Base-Base interactions energy: -478.310 where: short stacking energy: -200.554 Base-Backbone interact. energy: -0.653 local terms energy: -236.204895 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 2.926 (S_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: 474 Temperature: 1.000000 Total energy: -694.470527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.470527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.190498 (E_RNA) where: Base-Base interactions energy: -471.094 where: short stacking energy: -195.334 Base-Backbone interact. energy: 0.007 local terms energy: -226.102779 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -59.270 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -674.521489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.521489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.348933 (E_RNA) where: Base-Base interactions energy: -445.280 where: short stacking energy: -177.645 Base-Backbone interact. energy: 0.119 local terms energy: -232.187432 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -55.748 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -646.684831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.684831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.495832 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -180.465 Base-Backbone interact. energy: 3.153 local terms energy: -207.174840 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -620.000047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.000047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.997645 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -159.223 Base-Backbone interact. energy: 2.586 local terms energy: -205.528936 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -573.105743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.582458 (E_RNA) where: Base-Base interactions energy: -402.682 where: short stacking energy: -161.974 Base-Backbone interact. energy: 1.329 local terms energy: -176.228593 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -586.319404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.319404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.557330 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -159.529 Base-Backbone interact. energy: -1.525 local terms energy: -203.595850 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 3.238 (S_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: -577.665927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.486030 (E_RNA) where: Base-Base interactions energy: -387.121 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.383 local terms energy: -192.982015 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -534.248004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.248004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.426868 (E_RNA) where: Base-Base interactions energy: -365.603 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.741 local terms energy: -170.082685 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -756.369748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.369748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.214523 (E_RNA) where: Base-Base interactions energy: -534.280 where: short stacking energy: -205.762 Base-Backbone interact. energy: 0.836 local terms energy: -224.770644 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -725.622471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.622471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.105726 (E_RNA) where: Base-Base interactions energy: -491.023 where: short stacking energy: -209.140 Base-Backbone interact. energy: -1.290 local terms energy: -234.793545 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -694.534241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.534241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.273691 (E_RNA) where: Base-Base interactions energy: -473.465 where: short stacking energy: -192.200 Base-Backbone interact. energy: -0.233 local terms energy: -223.575342 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -656.209005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.209005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.615268 (E_RNA) where: Base-Base interactions energy: -449.652 where: short stacking energy: -187.585 Base-Backbone interact. energy: -1.962 local terms energy: -206.000395 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -650.483343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.483343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.100740 (E_RNA) where: Base-Base interactions energy: -448.606 where: short stacking energy: -183.527 Base-Backbone interact. energy: -1.556 local terms energy: -201.939444 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -652.247013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.247013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.249741 (E_RNA) where: Base-Base interactions energy: -444.564 where: short stacking energy: -202.480 Base-Backbone interact. energy: -0.226 local terms energy: -209.459629 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -560.486527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.486527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.332824 (E_RNA) where: Base-Base interactions energy: -383.321 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.673 local terms energy: -184.338720 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -594.809196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348623 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.894 local terms energy: -190.350599 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -551.594023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.594023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.925324 (E_RNA) where: Base-Base interactions energy: -381.602 where: short stacking energy: -159.475 Base-Backbone interact. energy: -1.023 local terms energy: -170.299958 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -515.751617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.751617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.245159 (E_RNA) where: Base-Base interactions energy: -354.833 where: short stacking energy: -144.539 Base-Backbone interact. energy: -1.115 local terms energy: -162.297257 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -749.464622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.464622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.704365 (E_RNA) where: Base-Base interactions energy: -512.689 where: short stacking energy: -216.672 Base-Backbone interact. energy: -0.376 local terms energy: -238.639891 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -757.814501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.814501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.550492 (E_RNA) where: Base-Base interactions energy: -520.631 where: short stacking energy: -186.942 Base-Backbone interact. energy: -1.612 local terms energy: -237.307746 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -710.769887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.769887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.082935 (E_RNA) where: Base-Base interactions energy: -474.420 where: short stacking energy: -222.540 Base-Backbone interact. energy: -0.996 local terms energy: -237.666494 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -657.791439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.791439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.326922 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -181.887 Base-Backbone interact. energy: -0.389 local terms energy: -219.204703 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -58.509 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -664.768962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.768962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.573878 (E_RNA) where: Base-Base interactions energy: -446.302 where: short stacking energy: -178.986 Base-Backbone interact. energy: -2.597 local terms energy: -217.675634 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -648.727840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.727840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.284775 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -179.647 Base-Backbone interact. energy: 0.124 local terms energy: -205.157640 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -624.294915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.294915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.205067 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -181.146 Base-Backbone interact. energy: -0.035 local terms energy: -202.184410 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -545.486878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.486878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.776012 (E_RNA) where: Base-Base interactions energy: -367.938 where: short stacking energy: -159.763 Base-Backbone interact. energy: -1.831 local terms energy: -185.007665 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -534.812707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.812707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.603745 (E_RNA) where: Base-Base interactions energy: -364.296 where: short stacking energy: -151.145 Base-Backbone interact. energy: -1.093 local terms energy: -173.214404 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 3.791 (S_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: 476 Temperature: 1.350000 Total energy: -512.153711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.153711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.198761 (E_RNA) where: Base-Base interactions energy: -339.121 where: short stacking energy: -143.842 Base-Backbone interact. energy: -1.348 local terms energy: -172.730319 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -752.694497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.694497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.969627 (E_RNA) where: Base-Base interactions energy: -512.565 where: short stacking energy: -219.806 Base-Backbone interact. energy: 0.542 local terms energy: -242.946297 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -738.316132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.316132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.010025 (E_RNA) where: Base-Base interactions energy: -521.183 where: short stacking energy: -192.447 Base-Backbone interact. energy: -0.630 local terms energy: -218.196648 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -711.436713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.436713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.813474 (E_RNA) where: Base-Base interactions energy: -482.357 where: short stacking energy: -212.972 Base-Backbone interact. energy: -0.073 local terms energy: -231.383193 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: 2.377 (S_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: 477 Temperature: 1.050000 Total energy: -696.164824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.164824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.710020 (E_RNA) where: Base-Base interactions energy: -468.849 where: short stacking energy: -207.536 Base-Backbone interact. energy: -0.820 local terms energy: -228.041137 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -64.401 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -668.418162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.418162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.919145 (E_RNA) where: Base-Base interactions energy: -469.928 where: short stacking energy: -191.384 Base-Backbone interact. energy: 2.971 local terms energy: -204.962121 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -643.689119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.689119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.123133 (E_RNA) where: Base-Base interactions energy: -459.982 where: short stacking energy: -184.084 Base-Backbone interact. energy: -0.848 local terms energy: -185.292619 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -596.865194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.865194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236649 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -156.215 Base-Backbone interact. energy: -2.002 local terms energy: -189.975184 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -563.451290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.451290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.098717 (E_RNA) where: Base-Base interactions energy: -397.767 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.106 local terms energy: -167.225329 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -555.008502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.123779 (E_RNA) where: Base-Base interactions energy: -374.535 where: short stacking energy: -150.912 Base-Backbone interact. energy: 1.302 local terms energy: -183.890794 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -515.313742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.313742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.415109 (E_RNA) where: Base-Base interactions energy: -360.405 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.519 local terms energy: -156.491543 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -776.934529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.934529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.285361 (E_RNA) where: Base-Base interactions energy: -537.205 where: short stacking energy: -214.808 Base-Backbone interact. energy: 2.997 local terms energy: -245.077817 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -730.871611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.871611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.780423 (E_RNA) where: Base-Base interactions energy: -502.770 where: short stacking energy: -212.115 Base-Backbone interact. energy: 2.140 local terms energy: -232.150871 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: 1.909 (S_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: 478 Temperature: 1.000000 Total energy: -710.125109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.125109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.895588 (E_RNA) where: Base-Base interactions energy: -487.955 where: short stacking energy: -202.312 Base-Backbone interact. energy: -0.516 local terms energy: -223.424438 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -651.604619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.604619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.538764 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -177.927 Base-Backbone interact. energy: -0.910 local terms energy: -223.532073 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -54.886 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -640.522231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.522231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.846931 (E_RNA) where: Base-Base interactions energy: -439.873 where: short stacking energy: -171.936 Base-Backbone interact. energy: 0.722 local terms energy: -203.695872 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -640.006541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.006541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.365007 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -183.349 Base-Backbone interact. energy: 2.667 local terms energy: -212.162418 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -596.728916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.728916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770159 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -158.855 Base-Backbone interact. energy: 0.124 local terms energy: -198.223437 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -541.956519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.956519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990602 (E_RNA) where: Base-Base interactions energy: -362.155 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.748 local terms energy: -183.088488 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -513.647913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.647913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.462065 (E_RNA) where: Base-Base interactions energy: -341.204 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.837 local terms energy: -173.421407 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -507.380112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.380112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.337623 (E_RNA) where: Base-Base interactions energy: -339.686 where: short stacking energy: -127.629 Base-Backbone interact. energy: -0.364 local terms energy: -169.288005 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -777.313126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.313126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.386686 (E_RNA) where: Base-Base interactions energy: -539.847 where: short stacking energy: -218.716 Base-Backbone interact. energy: -1.295 local terms energy: -237.244402 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -65.390 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -713.858741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.858741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.611606 (E_RNA) where: Base-Base interactions energy: -475.077 where: short stacking energy: -210.656 Base-Backbone interact. energy: -1.791 local terms energy: -238.743734 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -709.801386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.801386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.555369 (E_RNA) where: Base-Base interactions energy: -499.331 where: short stacking energy: -221.984 Base-Backbone interact. energy: 2.361 local terms energy: -214.585733 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -655.433934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.433934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.012912 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -186.305 Base-Backbone interact. energy: 0.327 local terms energy: -219.783805 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -662.072981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.072981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.469150 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -182.349 Base-Backbone interact. energy: 0.883 local terms energy: -226.666086 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -620.208958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.208958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.081290 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -172.116 Base-Backbone interact. energy: 0.525 local terms energy: -197.372441 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -615.168209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.168209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.424649 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.787 local terms energy: -174.069125 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -572.779292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.779292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.820681 (E_RNA) where: Base-Base interactions energy: -386.272 where: short stacking energy: -158.464 Base-Backbone interact. energy: 0.311 local terms energy: -189.859902 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -532.185584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.185584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.307089 (E_RNA) where: Base-Base interactions energy: -360.478 where: short stacking energy: -134.310 Base-Backbone interact. energy: 1.372 local terms energy: -177.200603 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -516.987112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.987112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.724926 (E_RNA) where: Base-Base interactions energy: -368.696 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.083 local terms energy: -149.946541 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -751.346759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.346759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.458981 (E_RNA) where: Base-Base interactions energy: -517.632 where: short stacking energy: -214.578 Base-Backbone interact. energy: -0.403 local terms energy: -235.424268 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -721.641926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.641926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.196001 (E_RNA) where: Base-Base interactions energy: -484.072 where: short stacking energy: -197.900 Base-Backbone interact. energy: -0.413 local terms energy: -238.711503 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -696.329805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.329805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.072680 (E_RNA) where: Base-Base interactions energy: -468.790 where: short stacking energy: -193.290 Base-Backbone interact. energy: -1.237 local terms energy: -228.045832 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -671.946403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.946403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.980227 (E_RNA) where: Base-Base interactions energy: -472.173 where: short stacking energy: -187.895 Base-Backbone interact. energy: -0.142 local terms energy: -202.664951 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -647.622976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.622976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.150865 (E_RNA) where: Base-Base interactions energy: -455.634 where: short stacking energy: -187.007 Base-Backbone interact. energy: -1.445 local terms energy: -192.071076 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -636.346660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.346660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.320199 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -192.498 Base-Backbone interact. energy: -0.925 local terms energy: -203.275088 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -593.830562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.830562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615131 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -151.951 Base-Backbone interact. energy: 0.904 local terms energy: -191.066584 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -589.676889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.676889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.371708 (E_RNA) where: Base-Base interactions energy: -404.108 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.712 local terms energy: -187.551529 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -527.246607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.246607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.892924 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -140.775 Base-Backbone interact. energy: 2.165 local terms energy: -183.096127 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -526.393708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.393708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.315495 (E_RNA) where: Base-Base interactions energy: -372.244 where: short stacking energy: -131.588 Base-Backbone interact. energy: -1.665 local terms energy: -156.406195 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -771.786520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.786520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.769406 (E_RNA) where: Base-Base interactions energy: -543.153 where: short stacking energy: -204.384 Base-Backbone interact. energy: 0.618 local terms energy: -231.234782 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -710.319679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.319679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.868710 (E_RNA) where: Base-Base interactions energy: -476.959 where: short stacking energy: -195.917 Base-Backbone interact. energy: -0.464 local terms energy: -235.445067 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -58.362 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -718.900993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.900993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.308485 (E_RNA) where: Base-Base interactions energy: -486.795 where: short stacking energy: -213.358 Base-Backbone interact. energy: -0.588 local terms energy: -233.924673 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -660.575737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.575737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.334075 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -187.420 Base-Backbone interact. energy: -0.212 local terms energy: -219.922083 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -654.321890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.321890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.336084 (E_RNA) where: Base-Base interactions energy: -462.957 where: short stacking energy: -192.485 Base-Backbone interact. energy: -1.203 local terms energy: -192.175382 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -651.488384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.488384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.369172 (E_RNA) where: Base-Base interactions energy: -454.935 where: short stacking energy: -197.992 Base-Backbone interact. energy: 0.363 local terms energy: -198.797561 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -591.466168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.466168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543783 (E_RNA) where: Base-Base interactions energy: -403.213 where: short stacking energy: -164.337 Base-Backbone interact. energy: -1.045 local terms energy: -188.286185 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -558.784374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.784374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.683701 (E_RNA) where: Base-Base interactions energy: -383.094 where: short stacking energy: -157.020 Base-Backbone interact. energy: 0.173 local terms energy: -178.763291 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -577.884293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.884293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815685 (E_RNA) where: Base-Base interactions energy: -389.034 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.325 local terms energy: -190.456269 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -506.244296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.244296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.765890 (E_RNA) where: Base-Base interactions energy: -350.565 where: short stacking energy: -141.360 Base-Backbone interact. energy: 0.458 local terms energy: -158.659083 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -774.265150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.265150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.856741 (E_RNA) where: Base-Base interactions energy: -526.186 where: short stacking energy: -207.093 Base-Backbone interact. energy: -0.832 local terms energy: -248.838370 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -703.566813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.566813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.842469 (E_RNA) where: Base-Base interactions energy: -459.962 where: short stacking energy: -198.366 Base-Backbone interact. energy: -2.288 local terms energy: -243.592758 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -60.656 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -721.130748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.130748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.586422 (E_RNA) where: Base-Base interactions energy: -500.345 where: short stacking energy: -206.353 Base-Backbone interact. energy: 4.892 local terms energy: -227.133334 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -60.088 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -671.701134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.701134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.004843 (E_RNA) where: Base-Base interactions energy: -458.434 where: short stacking energy: -202.786 Base-Backbone interact. energy: -1.285 local terms energy: -214.285325 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -670.643169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.643169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.479876 (E_RNA) where: Base-Base interactions energy: -455.701 where: short stacking energy: -192.643 Base-Backbone interact. energy: -0.491 local terms energy: -217.288354 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -600.377557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.377557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848175 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -171.030 Base-Backbone interact. energy: -1.188 local terms energy: -170.121647 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -598.821627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.821627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.185424 (E_RNA) where: Base-Base interactions energy: -404.632 where: short stacking energy: -158.050 Base-Backbone interact. energy: -1.492 local terms energy: -196.061967 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -552.443641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.443641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.501652 (E_RNA) where: Base-Base interactions energy: -379.082 where: short stacking energy: -153.714 Base-Backbone interact. energy: -2.051 local terms energy: -174.368609 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -585.841289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.841289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.746585 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -165.082 Base-Backbone interact. energy: -1.052 local terms energy: -174.892405 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -505.115762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.115762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.964745 (E_RNA) where: Base-Base interactions energy: -340.562 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.373 local terms energy: -167.030392 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -779.317126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.317126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.921591 (E_RNA) where: Base-Base interactions energy: -539.483 where: short stacking energy: -226.658 Base-Backbone interact. energy: -0.571 local terms energy: -241.867777 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -722.582998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.582998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.877514 (E_RNA) where: Base-Base interactions energy: -490.840 where: short stacking energy: -205.281 Base-Backbone interact. energy: -0.030 local terms energy: -234.008141 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -720.436564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.436564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.375811 (E_RNA) where: Base-Base interactions energy: -491.077 where: short stacking energy: -209.954 Base-Backbone interact. energy: -1.046 local terms energy: -230.253245 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -686.899330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.899330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.357630 (E_RNA) where: Base-Base interactions energy: -464.618 where: short stacking energy: -203.682 Base-Backbone interact. energy: -0.592 local terms energy: -224.147744 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -630.004897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.004897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.210093 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -188.103 Base-Backbone interact. energy: 2.187 local terms energy: -194.246086 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -615.852419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.852419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.865698 (E_RNA) where: Base-Base interactions energy: -405.989 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.467 local terms energy: -211.409425 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 2.013 (S_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: 483 Temperature: 1.200000 Total energy: -583.235135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166418 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -155.304 Base-Backbone interact. energy: -2.217 local terms energy: -191.391626 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -579.417682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.417682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.576879 (E_RNA) where: Base-Base interactions energy: -394.439 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.577 local terms energy: -186.561045 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -551.746530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.746530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.961188 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -146.154 Base-Backbone interact. energy: 2.502 local terms energy: -190.156487 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -535.635009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.635009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.056402 (E_RNA) where: Base-Base interactions energy: -356.739 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.303 local terms energy: -181.014180 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -777.715705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.715705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.644940 (E_RNA) where: Base-Base interactions energy: -527.433 where: short stacking energy: -215.751 Base-Backbone interact. energy: -1.036 local terms energy: -251.176735 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -58.921 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -728.339819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.339819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.424678 (E_RNA) where: Base-Base interactions energy: -504.675 where: short stacking energy: -207.017 Base-Backbone interact. energy: -0.720 local terms energy: -225.030278 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -673.825568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.825568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.235460 (E_RNA) where: Base-Base interactions energy: -451.827 where: short stacking energy: -184.794 Base-Backbone interact. energy: -1.223 local terms energy: -223.185410 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -685.656993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.656993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.316425 (E_RNA) where: Base-Base interactions energy: -466.667 where: short stacking energy: -199.883 Base-Backbone interact. energy: -0.543 local terms energy: -221.106173 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -61.044 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -642.945882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.945882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.369686 (E_RNA) where: Base-Base interactions energy: -434.830 where: short stacking energy: -170.711 Base-Backbone interact. energy: 0.748 local terms energy: -211.288176 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -600.649900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.649900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.953195 (E_RNA) where: Base-Base interactions energy: -408.330 where: short stacking energy: -180.641 Base-Backbone interact. energy: 3.344 local terms energy: -201.967945 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -574.715292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.715292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.185549 (E_RNA) where: Base-Base interactions energy: -384.849 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.465 local terms energy: -191.871759 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -603.866312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.866312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.941962 (E_RNA) where: Base-Base interactions energy: -393.380 where: short stacking energy: -165.109 Base-Backbone interact. energy: -2.346 local terms energy: -211.216451 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -551.679765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.679765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.598625 (E_RNA) where: Base-Base interactions energy: -372.270 where: short stacking energy: -137.880 Base-Backbone interact. energy: -0.782 local terms energy: -180.546368 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -486.063564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.063564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.817416 (E_RNA) where: Base-Base interactions energy: -331.633 where: short stacking energy: -138.102 Base-Backbone interact. energy: 0.608 local terms energy: -158.792892 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -761.084526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.084526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.656124 (E_RNA) where: Base-Base interactions energy: -521.634 where: short stacking energy: -211.742 Base-Backbone interact. energy: -1.343 local terms energy: -239.678833 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -753.529029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.529029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.352816 (E_RNA) where: Base-Base interactions energy: -513.947 where: short stacking energy: -220.788 Base-Backbone interact. energy: -0.919 local terms energy: -240.486502 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -716.125510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.125510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.140419 (E_RNA) where: Base-Base interactions energy: -484.416 where: short stacking energy: -190.676 Base-Backbone interact. energy: -1.904 local terms energy: -231.820319 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -57.410 Dist. restrs. and SS energy: 2.015 (S_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: 485 Temperature: 1.050000 Total energy: -661.939261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.939261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.265519 (E_RNA) where: Base-Base interactions energy: -459.519 where: short stacking energy: -186.280 Base-Backbone interact. energy: 1.505 local terms energy: -206.250712 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -668.095844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.095844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.077744 (E_RNA) where: Base-Base interactions energy: -472.018 where: short stacking energy: -199.799 Base-Backbone interact. energy: -1.377 local terms energy: -197.682275 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -607.472556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.472556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.011567 (E_RNA) where: Base-Base interactions energy: -402.848 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.573 local terms energy: -205.589643 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -589.199874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676511 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.753 local terms energy: -189.063897 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -574.335949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.907845 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -178.848 Base-Backbone interact. energy: -0.565 local terms energy: -163.359250 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -545.640260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.640260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.997492 (E_RNA) where: Base-Base interactions energy: -374.496 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.509 local terms energy: -172.992309 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -488.276027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.276027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.110316 (E_RNA) where: Base-Base interactions energy: -333.656 where: short stacking energy: -122.188 Base-Backbone interact. energy: 0.793 local terms energy: -159.247103 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -774.231231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.231231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.078217 (E_RNA) where: Base-Base interactions energy: -541.548 where: short stacking energy: -214.695 Base-Backbone interact. energy: -0.716 local terms energy: -233.814249 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -59.743 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -732.296032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.296032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.920681 (E_RNA) where: Base-Base interactions energy: -496.381 where: short stacking energy: -233.660 Base-Backbone interact. energy: -0.692 local terms energy: -236.847124 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -712.346255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.346255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.199810 (E_RNA) where: Base-Base interactions energy: -477.554 where: short stacking energy: -209.993 Base-Backbone interact. energy: -1.244 local terms energy: -235.402767 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -66.142 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -673.943624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.943624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.535341 (E_RNA) where: Base-Base interactions energy: -460.899 where: short stacking energy: -206.355 Base-Backbone interact. energy: -0.750 local terms energy: -215.887192 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -640.452620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.452620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.288267 (E_RNA) where: Base-Base interactions energy: -452.681 where: short stacking energy: -179.606 Base-Backbone interact. energy: 1.750 local terms energy: -192.358077 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -641.281037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.281037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.075112 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -166.497 Base-Backbone interact. energy: -2.313 local terms energy: -221.097722 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -597.324184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.324184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.110762 (E_RNA) where: Base-Base interactions energy: -404.081 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.095 local terms energy: -194.934831 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -577.961954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.360653 (E_RNA) where: Base-Base interactions energy: -396.200 where: short stacking energy: -181.022 Base-Backbone interact. energy: -0.467 local terms energy: -188.693983 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -54.183 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -557.220017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777488 (E_RNA) where: Base-Base interactions energy: -378.316 where: short stacking energy: -154.671 Base-Backbone interact. energy: -1.707 local terms energy: -178.755145 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -531.330335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.330335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.135113 (E_RNA) where: Base-Base interactions energy: -378.088 where: short stacking energy: -157.356 Base-Backbone interact. energy: 4.237 local terms energy: -160.284737 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -773.006752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.006752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.007682 (E_RNA) where: Base-Base interactions energy: -527.808 where: short stacking energy: -215.000 Base-Backbone interact. energy: -0.555 local terms energy: -246.643895 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -721.961190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.961190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.531522 (E_RNA) where: Base-Base interactions energy: -484.876 where: short stacking energy: -205.122 Base-Backbone interact. energy: -1.389 local terms energy: -237.266985 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -700.683144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.683144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.964275 (E_RNA) where: Base-Base interactions energy: -468.027 where: short stacking energy: -211.905 Base-Backbone interact. energy: -0.695 local terms energy: -236.241854 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -671.431281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.431281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.986925 (E_RNA) where: Base-Base interactions energy: -456.536 where: short stacking energy: -192.788 Base-Backbone interact. energy: -0.845 local terms energy: -217.605446 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 3.556 (S_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: 487 Temperature: 1.100000 Total energy: -664.101145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.101145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.371962 (E_RNA) where: Base-Base interactions energy: -452.192 where: short stacking energy: -200.495 Base-Backbone interact. energy: -0.323 local terms energy: -213.856737 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -628.105148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.105148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.498187 (E_RNA) where: Base-Base interactions energy: -421.719 where: short stacking energy: -176.946 Base-Backbone interact. energy: 0.037 local terms energy: -207.816299 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -56.624 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -608.295779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.535069 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -166.179 Base-Backbone interact. energy: -1.464 local terms energy: -192.077764 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -581.502364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.502364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950837 (E_RNA) where: Base-Base interactions energy: -391.614 where: short stacking energy: -178.600 Base-Backbone interact. energy: -0.388 local terms energy: -191.948644 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -586.043905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144432 (E_RNA) where: Base-Base interactions energy: -399.497 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.136 local terms energy: -189.511214 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -537.664748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.664748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.972464 (E_RNA) where: Base-Base interactions energy: -374.405 where: short stacking energy: -152.061 Base-Backbone interact. energy: 0.475 local terms energy: -166.042644 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -766.227896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.227896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.204006 (E_RNA) where: Base-Base interactions energy: -526.713 where: short stacking energy: -211.896 Base-Backbone interact. energy: -1.255 local terms energy: -240.236275 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -715.490864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.490864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.766381 (E_RNA) where: Base-Base interactions energy: -494.016 where: short stacking energy: -192.863 Base-Backbone interact. energy: -3.118 local terms energy: -220.631920 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -714.088210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.088210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.232649 (E_RNA) where: Base-Base interactions energy: -493.336 where: short stacking energy: -212.644 Base-Backbone interact. energy: 2.302 local terms energy: -226.197954 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -650.817262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.817262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.183540 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -185.293 Base-Backbone interact. energy: -1.440 local terms energy: -221.997960 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -657.219192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.219192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.102006 (E_RNA) where: Base-Base interactions energy: -454.459 where: short stacking energy: -174.640 Base-Backbone interact. energy: 0.100 local terms energy: -205.742393 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -624.735686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.735686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.095695 (E_RNA) where: Base-Base interactions energy: -424.773 where: short stacking energy: -185.550 Base-Backbone interact. energy: -0.324 local terms energy: -202.998657 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -616.289947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.289947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.664972 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -178.906 Base-Backbone interact. energy: 2.562 local terms energy: -202.827535 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: 2.375 (S_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: 488 Temperature: 1.250000 Total energy: -572.564191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.564191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.629910 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.152 local terms energy: -179.889919 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -556.326108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.326108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.876446 (E_RNA) where: Base-Base interactions energy: -378.307 where: short stacking energy: -149.615 Base-Backbone interact. energy: -0.271 local terms energy: -179.298247 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -498.458860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.458860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.890135 (E_RNA) where: Base-Base interactions energy: -330.319 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.810 local terms energy: -169.761319 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -769.084743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.084743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.555416 (E_RNA) where: Base-Base interactions energy: -532.197 where: short stacking energy: -213.863 Base-Backbone interact. energy: -0.137 local terms energy: -239.220832 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -740.788373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.788373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.432684 (E_RNA) where: Base-Base interactions energy: -502.264 where: short stacking energy: -222.101 Base-Backbone interact. energy: 0.402 local terms energy: -240.571351 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -700.022332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.022332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.160709 (E_RNA) where: Base-Base interactions energy: -467.334 where: short stacking energy: -195.885 Base-Backbone interact. energy: 3.988 local terms energy: -238.814116 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -645.938391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.938391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.736044 (E_RNA) where: Base-Base interactions energy: -451.663 where: short stacking energy: -174.482 Base-Backbone interact. energy: -0.364 local terms energy: -194.709571 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -636.997914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.997914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.439472 (E_RNA) where: Base-Base interactions energy: -446.765 where: short stacking energy: -182.659 Base-Backbone interact. energy: -2.582 local terms energy: -190.092683 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -619.195379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.195379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.478191 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -187.103 Base-Backbone interact. energy: -0.079 local terms energy: -198.962898 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 1.283 (S_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: 489 Temperature: 1.200000 Total energy: -607.819395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.819395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.098517 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.632 local terms energy: -207.019003 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -583.684101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.684101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.764518 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -165.334 Base-Backbone interact. energy: -1.512 local terms energy: -194.841388 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -524.337522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.337522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.079755 (E_RNA) where: Base-Base interactions energy: -359.909 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.576 local terms energy: -166.594739 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -508.786660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.786660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.813009 (E_RNA) where: Base-Base interactions energy: -341.488 where: short stacking energy: -138.240 Base-Backbone interact. energy: 0.237 local terms energy: -171.562422 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -750.997308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.997308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.705563 (E_RNA) where: Base-Base interactions energy: -517.888 where: short stacking energy: -221.642 Base-Backbone interact. energy: -1.680 local terms energy: -233.137216 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -758.401157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.401157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.777497 (E_RNA) where: Base-Base interactions energy: -531.441 where: short stacking energy: -218.903 Base-Backbone interact. energy: -2.679 local terms energy: -226.657830 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -708.704958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.704958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.447926 (E_RNA) where: Base-Base interactions energy: -483.364 where: short stacking energy: -202.397 Base-Backbone interact. energy: -1.082 local terms energy: -227.001790 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -666.302259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.302259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.011721 (E_RNA) where: Base-Base interactions energy: -458.941 where: short stacking energy: -184.919 Base-Backbone interact. energy: -1.218 local terms energy: -209.851944 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 3.709 (S_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: 490 Temperature: 1.100000 Total energy: -664.146169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.146169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.864767 (E_RNA) where: Base-Base interactions energy: -458.172 where: short stacking energy: -201.196 Base-Backbone interact. energy: 0.340 local terms energy: -209.033317 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -606.706718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.706718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.674027 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.811 local terms energy: -193.819365 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -605.203357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.203357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.408863 (E_RNA) where: Base-Base interactions energy: -415.712 where: short stacking energy: -172.758 Base-Backbone interact. energy: 7.383 local terms energy: -199.079712 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -592.278959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.278959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.347261 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -174.077 Base-Backbone interact. energy: -0.892 local terms energy: -189.344984 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -539.609985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.609985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.028951 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.277 local terms energy: -170.635812 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -504.244342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.244342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.306112 (E_RNA) where: Base-Base interactions energy: -338.657 where: short stacking energy: -130.853 Base-Backbone interact. energy: -1.291 local terms energy: -166.358113 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -754.814556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.814556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.761441 (E_RNA) where: Base-Base interactions energy: -503.352 where: short stacking energy: -212.508 Base-Backbone interact. energy: -0.439 local terms energy: -252.969923 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -753.328186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.328186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.208546 (E_RNA) where: Base-Base interactions energy: -528.277 where: short stacking energy: -216.148 Base-Backbone interact. energy: -1.008 local terms energy: -225.923378 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -717.675477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.675477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.955512 (E_RNA) where: Base-Base interactions energy: -502.060 where: short stacking energy: -219.372 Base-Backbone interact. energy: 0.129 local terms energy: -219.024792 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -58.091 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -671.264204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.264204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.306977 (E_RNA) where: Base-Base interactions energy: -450.394 where: short stacking energy: -199.234 Base-Backbone interact. energy: -0.308 local terms energy: -222.604428 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -57.977 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -634.787175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.787175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.113167 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -159.571 Base-Backbone interact. energy: 0.505 local terms energy: -212.116426 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -643.760537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.760537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.627122 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -191.481 Base-Backbone interact. energy: -1.545 local terms energy: -204.799872 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -579.769748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.769748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.683952 (E_RNA) where: Base-Base interactions energy: -400.053 where: short stacking energy: -158.418 Base-Backbone interact. energy: -1.660 local terms energy: -180.971456 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -579.967191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.967191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709617 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.441 local terms energy: -191.510283 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -522.359489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.359489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.979254 (E_RNA) where: Base-Base interactions energy: -355.665 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.785 local terms energy: -170.529492 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -524.914326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.914326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.101125 (E_RNA) where: Base-Base interactions energy: -361.255 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.872 local terms energy: -164.974225 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -764.630876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.630876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.948721 (E_RNA) where: Base-Base interactions energy: -521.275 where: short stacking energy: -214.724 Base-Backbone interact. energy: -1.209 local terms energy: -243.464756 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -58.561 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -733.283029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.283029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.706643 (E_RNA) where: Base-Base interactions energy: -484.468 where: short stacking energy: -228.449 Base-Backbone interact. energy: 0.128 local terms energy: -251.366846 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -710.350377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.350377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.674891 (E_RNA) where: Base-Base interactions energy: -468.363 where: short stacking energy: -205.626 Base-Backbone interact. energy: -0.294 local terms energy: -245.018395 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -55.801 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -702.501663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.501663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.577356 (E_RNA) where: Base-Base interactions energy: -472.861 where: short stacking energy: -201.489 Base-Backbone interact. energy: -1.871 local terms energy: -229.845656 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -67.442 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -659.971048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.971048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.092103 (E_RNA) where: Base-Base interactions energy: -446.012 where: short stacking energy: -180.603 Base-Backbone interact. energy: -0.141 local terms energy: -215.939391 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -62.628 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -618.128530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.128530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.731096 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -177.466 Base-Backbone interact. energy: -0.685 local terms energy: -211.441335 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -604.857846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.857846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.185197 (E_RNA) where: Base-Base interactions energy: -406.109 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.543 local terms energy: -199.533153 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -579.158287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.158287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.687940 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.391 local terms energy: -197.617364 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -539.284615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.284615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.367683 (E_RNA) where: Base-Base interactions energy: -379.928 where: short stacking energy: -148.603 Base-Backbone interact. energy: -1.039 local terms energy: -160.401065 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -533.108593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.108593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.791164 (E_RNA) where: Base-Base interactions energy: -372.100 where: short stacking energy: -138.959 Base-Backbone interact. energy: 4.091 local terms energy: -166.782216 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -768.377890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.377890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.324013 (E_RNA) where: Base-Base interactions energy: -533.267 where: short stacking energy: -213.519 Base-Backbone interact. energy: -0.745 local terms energy: -236.311480 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -59.399 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -712.891995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.891995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.169379 (E_RNA) where: Base-Base interactions energy: -492.235 where: short stacking energy: -214.371 Base-Backbone interact. energy: -1.729 local terms energy: -222.205512 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -690.796648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.796648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.500467 (E_RNA) where: Base-Base interactions energy: -477.631 where: short stacking energy: -200.185 Base-Backbone interact. energy: 0.914 local terms energy: -215.784038 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -58.053 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -676.191183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.191183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.048077 (E_RNA) where: Base-Base interactions energy: -454.428 where: short stacking energy: -181.784 Base-Backbone interact. energy: -1.396 local terms energy: -222.223712 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -56.106 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -646.646197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.646197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.545023 (E_RNA) where: Base-Base interactions energy: -437.318 where: short stacking energy: -177.974 Base-Backbone interact. energy: -3.327 local terms energy: -207.899541 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -611.359733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.359733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.289777 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -176.956 Base-Backbone interact. energy: -0.963 local terms energy: -187.225756 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -605.064484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.551457 (E_RNA) where: Base-Base interactions energy: -400.786 where: short stacking energy: -176.271 Base-Backbone interact. energy: -1.225 local terms energy: -205.539718 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -554.355515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.355515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.894187 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -167.814 Base-Backbone interact. energy: 2.694 local terms energy: -168.072684 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -539.369600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.369600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.413061 (E_RNA) where: Base-Base interactions energy: -372.703 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.414 local terms energy: -169.296030 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -529.499903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.499903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.605159 (E_RNA) where: Base-Base interactions energy: -372.098 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.708 local terms energy: -163.799478 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -783.196314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.196314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.497975 (E_RNA) where: Base-Base interactions energy: -540.981 where: short stacking energy: -216.003 Base-Backbone interact. energy: -0.573 local terms energy: -243.943834 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -64.458 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -731.457964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.457964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.779531 (E_RNA) where: Base-Base interactions energy: -502.216 where: short stacking energy: -230.287 Base-Backbone interact. energy: -0.495 local terms energy: -232.068645 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -703.402707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.402707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.608272 (E_RNA) where: Base-Base interactions energy: -483.067 where: short stacking energy: -204.192 Base-Backbone interact. energy: 1.160 local terms energy: -223.701766 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -676.111664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.111664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.501886 (E_RNA) where: Base-Base interactions energy: -461.862 where: short stacking energy: -180.080 Base-Backbone interact. energy: 1.335 local terms energy: -217.974449 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -658.928889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.928889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.882914 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -178.710 Base-Backbone interact. energy: 0.075 local terms energy: -216.545232 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -607.727752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.727752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.206718 (E_RNA) where: Base-Base interactions energy: -406.501 where: short stacking energy: -160.804 Base-Backbone interact. energy: -1.021 local terms energy: -202.683907 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -591.198044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716871 (E_RNA) where: Base-Base interactions energy: -404.512 where: short stacking energy: -181.197 Base-Backbone interact. energy: -0.405 local terms energy: -187.799283 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -587.751666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.751666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.910077 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.680 local terms energy: -197.332189 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -536.066382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.066382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.380428 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -149.335 Base-Backbone interact. energy: 1.282 local terms energy: -168.776377 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -559.605440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.507439 (E_RNA) where: Base-Base interactions energy: -382.606 where: short stacking energy: -158.823 Base-Backbone interact. energy: -1.030 local terms energy: -177.872096 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -784.264899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.264899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.444450 (E_RNA) where: Base-Base interactions energy: -556.345 where: short stacking energy: -224.514 Base-Backbone interact. energy: -2.525 local terms energy: -227.574366 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -731.763138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.763138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.579104 (E_RNA) where: Base-Base interactions energy: -494.190 where: short stacking energy: -210.327 Base-Backbone interact. energy: -1.600 local terms energy: -237.789100 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -683.400480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.400480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.787243 (E_RNA) where: Base-Base interactions energy: -476.625 where: short stacking energy: -201.270 Base-Backbone interact. energy: -0.590 local terms energy: -208.571922 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: 2.387 (S_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: 495 Temperature: 1.050000 Total energy: -696.479287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.479287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.628043 (E_RNA) where: Base-Base interactions energy: -470.075 where: short stacking energy: -199.826 Base-Backbone interact. energy: -0.387 local terms energy: -228.166232 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -644.249920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.249920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.215620 (E_RNA) where: Base-Base interactions energy: -442.702 where: short stacking energy: -187.477 Base-Backbone interact. energy: 2.417 local terms energy: -205.930039 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -617.154101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.154101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.929230 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -165.163 Base-Backbone interact. energy: 0.604 local terms energy: -205.163764 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -565.520287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.520287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753029 (E_RNA) where: Base-Base interactions energy: -387.197 where: short stacking energy: -160.579 Base-Backbone interact. energy: 0.904 local terms energy: -179.460113 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -596.168797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.168797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646629 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -152.441 Base-Backbone interact. energy: 2.059 local terms energy: -205.402442 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -539.339138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.339138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.921179 (E_RNA) where: Base-Base interactions energy: -382.704 where: short stacking energy: -155.057 Base-Backbone interact. energy: -1.309 local terms energy: -156.908516 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -528.734584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.734584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.120228 (E_RNA) where: Base-Base interactions energy: -349.215 where: short stacking energy: -137.688 Base-Backbone interact. energy: 0.449 local terms energy: -182.354474 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -779.113521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.113521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.959933 (E_RNA) where: Base-Base interactions energy: -547.669 where: short stacking energy: -216.950 Base-Backbone interact. energy: 0.035 local terms energy: -233.326554 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -63.136 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -734.263967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.263967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.527567 (E_RNA) where: Base-Base interactions energy: -502.489 where: short stacking energy: -213.379 Base-Backbone interact. energy: 0.911 local terms energy: -234.949597 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -672.385961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.385961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.857900 (E_RNA) where: Base-Base interactions energy: -448.061 where: short stacking energy: -204.142 Base-Backbone interact. energy: -1.189 local terms energy: -224.607840 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -691.757915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.757915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.479625 (E_RNA) where: Base-Base interactions energy: -482.021 where: short stacking energy: -198.483 Base-Backbone interact. energy: -0.305 local terms energy: -211.153994 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -662.368545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.368545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.631773 (E_RNA) where: Base-Base interactions energy: -463.214 where: short stacking energy: -198.725 Base-Backbone interact. energy: 1.850 local terms energy: -203.267552 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -57.624 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -617.599582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.599582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.195276 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -176.327 Base-Backbone interact. energy: 0.274 local terms energy: -182.605593 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -585.762604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.762604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.902267 (E_RNA) where: Base-Base interactions energy: -391.148 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.779 local terms energy: -194.975143 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -590.668601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.668601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739716 (E_RNA) where: Base-Base interactions energy: -392.688 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.391 local terms energy: -199.661262 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -498.332543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.332543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679465 (E_RNA) where: Base-Base interactions energy: -338.853 where: short stacking energy: -146.769 Base-Backbone interact. energy: -1.276 local terms energy: -162.550600 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -511.614871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.614871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.557892 (E_RNA) where: Base-Base interactions energy: -345.140 where: short stacking energy: -134.465 Base-Backbone interact. energy: -0.882 local terms energy: -170.535816 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/test-71b10ec2_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -765.946949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.946949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.244836 (E_RNA) where: Base-Base interactions energy: -527.897 where: short stacking energy: -211.214 Base-Backbone interact. energy: 0.829 local terms energy: -241.176545 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -709.939311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.939311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.839073 (E_RNA) where: Base-Base interactions energy: -478.070 where: short stacking energy: -208.845 Base-Backbone interact. energy: -0.739 local terms energy: -232.030022 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -713.081040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.081040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.421103 (E_RNA) where: Base-Base interactions energy: -480.896 where: short stacking energy: -204.382 Base-Backbone interact. energy: 2.223 local terms energy: -236.748472 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -61.997 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -697.706486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.706486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.434866 (E_RNA) where: Base-Base interactions energy: -475.372 where: short stacking energy: -201.832 Base-Backbone interact. energy: -1.247 local terms energy: -222.815515 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -58.403 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -623.369927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.369927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.629648 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -173.540 Base-Backbone interact. energy: 0.988 local terms energy: -220.416675 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -626.247256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.247256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.824263 (E_RNA) where: Base-Base interactions energy: -431.085 where: short stacking energy: -183.330 Base-Backbone interact. energy: -1.498 local terms energy: -196.241575 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -587.438323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.438323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.410103 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.514 local terms energy: -210.857146 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -570.641868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.433309 (E_RNA) where: Base-Base interactions energy: -375.369 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.887 local terms energy: -198.177949 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -523.502348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.502348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.906473 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.011 local terms energy: -163.420794 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -524.688494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.688494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.142611 (E_RNA) where: Base-Base interactions energy: -347.627 where: short stacking energy: -144.412 Base-Backbone interact. energy: -0.495 local terms energy: -179.020324 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)