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/alphaGUGA-5193c218/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-5193c218/inputs/seq.fa: 1 curr_seq: _CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((....))))))))))))).........))))))))))))_ nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 17, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 16, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 14, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 13, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 12, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 10, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 9, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 7, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 6, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 5, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 4, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 3, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 2, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 1, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 0, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/alphaGUGA-5193c218/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-5193c218/inputs/seq.fa: 1 curr_seq: _CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((....))))))))))))).........))))))))))))_ nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 17, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 16, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 14, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 13, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 12, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 10, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 9, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 7, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 6, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 5, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 4, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 3, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 2, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 1, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 0, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/alphaGUGA-5193c218/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-5193c218/inputs/seq.fa: 1 curr_seq: _CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((....))))))))))))).........))))))))))))_ nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 17, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 16, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 14, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 13, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 12, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 10, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 9, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 7, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 6, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 5, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 4, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 3, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 2, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 1, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 0, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/alphaGUGA-5193c218/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-5193c218/inputs/seq.fa: 1 curr_seq: _CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((....))))))))))))).........))))))))))))_ nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 17, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 16, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 14, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 13, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 12, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 10, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 9, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 7, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 6, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 5, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 4, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 3, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 2, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 1, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 0, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/alphaGUGA-5193c218/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-5193c218/inputs/seq.fa: 1 curr_seq: _CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((....))))))))))))).........))))))))))))_ nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 17, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 16, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 14, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 13, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 12, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 10, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 9, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 7, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 6, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 5, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 4, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 3, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 2, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 1, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 0, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/alphaGUGA-5193c218/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-5193c218/inputs/seq.fa: 1 curr_seq: _CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((....))))))))))))).........))))))))))))_ nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 17, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 16, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 14, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 13, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 12, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 10, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 9, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 7, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 6, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 5, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 4, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 3, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 2, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 1, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 0, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/alphaGUGA-5193c218/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-5193c218/inputs/seq.fa: 1 curr_seq: _CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((....))))))))))))).........))))))))))))_ nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 17, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 16, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 14, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 13, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 12, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 10, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 9, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 7, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 6, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 5, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 4, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 3, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 2, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 1, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 0, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/alphaGUGA-5193c218/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-5193c218/inputs/seq.fa: 1 curr_seq: _CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((....))))))))))))).........))))))))))))_ nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 17, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 16, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 14, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 13, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 12, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 10, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 9, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 7, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 6, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 5, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 4, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 3, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 2, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 1, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 0, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/alphaGUGA-5193c218/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-5193c218/inputs/seq.fa: 1 curr_seq: _CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((....))))))))))))).........))))))))))))_ nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 17, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 16, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 14, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 13, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 12, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 10, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 9, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 7, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 6, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 5, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 4, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 3, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 2, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 1, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 0, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/alphaGUGA-5193c218/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/alphaGUGA-5193c218/inputs/seq.fa: 1 curr_seq: _CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCUGAAUGUGGAGCCUGCGAUCACUUUCGAGUGAUCGUAGGUGGAGCUGAUUCCACGUUCAGG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((((((....))))))))))))).........))))))))))))_ nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 21, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 17, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 16, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 15, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 14, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 13, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 12, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 10, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 9, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 7, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 6, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 5, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 4, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 3, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 2, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 1, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 0, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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: 1009.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1009.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.279308 (E_RNA) where: Base-Base interactions energy: -3.763 where: short stacking energy: -3.763 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1258.700 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1009.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1009.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.279308 (E_RNA) where: Base-Base interactions energy: -3.763 where: short stacking energy: -3.763 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1258.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1009.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1009.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.279308 (E_RNA) where: Base-Base interactions energy: -3.763 where: short stacking energy: -3.763 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1258.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1009.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1009.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.279308 (E_RNA) where: Base-Base interactions energy: -3.763 where: short stacking energy: -3.763 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1258.700 (S_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: 1009.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1009.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.279308 (E_RNA) where: Base-Base interactions energy: -3.763 where: short stacking energy: -3.763 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1258.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1009.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1009.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.279308 (E_RNA) where: Base-Base interactions energy: -3.763 where: short stacking energy: -3.763 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1258.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1009.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1009.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.279308 (E_RNA) where: Base-Base interactions energy: -3.763 where: short stacking energy: -3.763 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1258.700 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1009.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1009.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.279308 (E_RNA) where: Base-Base interactions energy: -3.763 where: short stacking energy: -3.763 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1258.700 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1009.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1009.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.279308 (E_RNA) where: Base-Base interactions energy: -3.763 where: short stacking energy: -3.763 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1258.700 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1009.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1009.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.279308 (E_RNA) where: Base-Base interactions energy: -3.763 where: short stacking energy: -3.763 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1258.700 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -533.280707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.280707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.163393 (E_RNA) where: Base-Base interactions energy: -354.762 where: short stacking energy: -157.794 Base-Backbone interact. energy: -2.671 local terms energy: -194.729839 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 18.883 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -559.892073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.892073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.123436 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.562 local terms energy: -169.748084 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -539.911385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.911385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885961 (E_RNA) where: Base-Base interactions energy: -377.766 where: short stacking energy: -146.115 Base-Backbone interact. energy: 1.278 local terms energy: -170.397937 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 6.975 (S_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: -463.260552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.260552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.280259 (E_RNA) where: Base-Base interactions energy: -338.140 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.289 local terms energy: -140.850694 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 16.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -465.453456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.453456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.515806 (E_RNA) where: Base-Base interactions energy: -327.792 where: short stacking energy: -116.715 Base-Backbone interact. energy: 0.806 local terms energy: -149.529124 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 11.062 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -483.275274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.275274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.886420 (E_RNA) where: Base-Base interactions energy: -350.243 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.259 local terms energy: -145.384232 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 12.611 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -357.098389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.098389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.446246 (E_RNA) where: Base-Base interactions energy: -270.318 where: short stacking energy: -95.982 Base-Backbone interact. energy: -0.065 local terms energy: -111.063235 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 24.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -447.877424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.877424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.986257 (E_RNA) where: Base-Base interactions energy: -304.343 where: short stacking energy: -123.820 Base-Backbone interact. energy: -0.496 local terms energy: -158.146945 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 15.109 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -422.934493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.934493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.571762 (E_RNA) where: Base-Base interactions energy: -294.439 where: short stacking energy: -102.695 Base-Backbone interact. energy: -0.760 local terms energy: -138.372497 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 10.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -470.547860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.547860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.319661 (E_RNA) where: Base-Base interactions energy: -310.381 where: short stacking energy: -126.859 Base-Backbone interact. energy: -1.041 local terms energy: -173.898144 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 14.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -574.391407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.391407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.963570 (E_RNA) where: Base-Base interactions energy: -388.714 where: short stacking energy: -154.179 Base-Backbone interact. energy: -1.297 local terms energy: -198.952244 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 14.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -608.394714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.394714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.703720 (E_RNA) where: Base-Base interactions energy: -416.221 where: short stacking energy: -160.564 Base-Backbone interact. energy: -1.341 local terms energy: -196.141222 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -533.146161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.146161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.973482 (E_RNA) where: Base-Base interactions energy: -380.378 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.182 local terms energy: -158.413616 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -515.385003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.385003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.002535 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -158.137 Base-Backbone interact. energy: -2.517 local terms energy: -160.701616 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 17.618 (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: 3 Temperature: 1.100000 Total energy: -506.999244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.999244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.760803 (E_RNA) where: Base-Base interactions energy: -355.654 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.760 local terms energy: -167.347004 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 16.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -638.378475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.378475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.677683 (E_RNA) where: Base-Base interactions energy: -460.432 where: short stacking energy: -179.040 Base-Backbone interact. energy: -0.501 local terms energy: -181.744591 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 4.299 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -444.350455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.350455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.903389 (E_RNA) where: Base-Base interactions energy: -307.856 where: short stacking energy: -109.223 Base-Backbone interact. energy: 0.252 local terms energy: -161.299766 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 24.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -565.748792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.748792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.176947 (E_RNA) where: Base-Base interactions energy: -410.769 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.794 local terms energy: -168.614184 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 14.428 (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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -471.138899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.138899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.853096 (E_RNA) where: Base-Base interactions energy: -349.472 where: short stacking energy: -121.829 Base-Backbone interact. energy: 1.985 local terms energy: -134.365988 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 10.714 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -499.875235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.875235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.430734 (E_RNA) where: Base-Base interactions energy: -372.070 where: short stacking energy: -132.529 Base-Backbone interact. energy: 3.980 local terms energy: -146.340712 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 14.555 (S_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: -598.567961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.567961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.833794 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -166.286 Base-Backbone interact. energy: -1.109 local terms energy: -203.656019 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 13.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -638.508030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.508030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.531640 (E_RNA) where: Base-Base interactions energy: -446.632 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.336 local terms energy: -194.564405 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -42.320 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -600.735484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.044373 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -175.267 Base-Backbone interact. energy: -1.286 local terms energy: -193.366132 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 10.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -615.487497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.487497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.162197 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -174.501 Base-Backbone interact. energy: -1.370 local terms energy: -187.841893 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. 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: -664.472189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.472189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.941890 (E_RNA) where: Base-Base interactions energy: -470.055 where: short stacking energy: -183.046 Base-Backbone interact. energy: -0.515 local terms energy: -196.371917 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -567.873089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.873089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192399 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.685 local terms energy: -186.525340 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 13.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -579.416949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.416949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.141082 (E_RNA) where: Base-Base interactions energy: -423.854 where: short stacking energy: -171.102 Base-Backbone interact. energy: -1.067 local terms energy: -161.219510 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -43.562 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -484.914609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.914609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.930488 (E_RNA) where: Base-Base interactions energy: -330.197 where: short stacking energy: -134.439 Base-Backbone interact. energy: -1.313 local terms energy: -171.420599 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 18.016 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -517.056231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.056231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.670197 (E_RNA) where: Base-Base interactions energy: -363.720 where: short stacking energy: -133.606 Base-Backbone interact. energy: -1.021 local terms energy: -157.928935 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -554.102621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.102621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.421171 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -152.213 Base-Backbone interact. energy: 1.274 local terms energy: -172.263705 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -41.888 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -626.158461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.158461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.045416 (E_RNA) where: Base-Base interactions energy: -441.152 where: short stacking energy: -183.976 Base-Backbone interact. energy: -0.299 local terms energy: -206.594289 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 21.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -651.143787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.143787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.065360 (E_RNA) where: Base-Base interactions energy: -464.740 where: short stacking energy: -192.553 Base-Backbone interact. energy: -1.172 local terms energy: -189.153217 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -42.208 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: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -613.165102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.165102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.656371 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.636 local terms energy: -195.531219 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -41.553 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: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -645.152692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.152692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.505030 (E_RNA) where: Base-Base interactions energy: -445.727 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.878 local terms energy: -202.899664 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -692.375509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.375509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.657701 (E_RNA) where: Base-Base interactions energy: -496.573 where: short stacking energy: -190.993 Base-Backbone interact. energy: -0.147 local terms energy: -198.936911 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -639.334941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.334941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.797399 (E_RNA) where: Base-Base interactions energy: -456.597 where: short stacking energy: -167.907 Base-Backbone interact. energy: -1.194 local terms energy: -183.006529 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -563.180494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.784230 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -154.649 Base-Backbone interact. energy: 0.836 local terms energy: -180.778431 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 10.604 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -537.824334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637891 (E_RNA) where: Base-Base interactions energy: -367.076 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.914 local terms energy: -176.647976 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 6.814 (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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -505.634203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.634203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.190607 (E_RNA) where: Base-Base interactions energy: -363.820 where: short stacking energy: -150.794 Base-Backbone interact. energy: 0.847 local terms energy: -161.218398 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 18.556 (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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -592.926249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.966646 (E_RNA) where: Base-Base interactions energy: -430.549 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.207 local terms energy: -166.210728 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -660.961136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.961136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.088251 (E_RNA) where: Base-Base interactions energy: -463.091 where: short stacking energy: -184.770 Base-Backbone interact. energy: -0.179 local terms energy: -202.818990 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -614.260470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.260470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.237769 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -168.554 Base-Backbone interact. energy: -1.684 local terms energy: -192.062028 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 20.977 (S_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: -657.956621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.956621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.982283 (E_RNA) where: Base-Base interactions energy: -464.563 where: short stacking energy: -184.281 Base-Backbone interact. energy: -0.300 local terms energy: -197.119250 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -606.408018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.408018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.017827 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -178.436 Base-Backbone interact. energy: -0.299 local terms energy: -184.362759 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 5.610 (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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -661.670859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.670859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.942383 (E_RNA) where: Base-Base interactions energy: -473.772 where: short stacking energy: -183.202 Base-Backbone interact. energy: -0.111 local terms energy: -190.060011 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -52.311 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: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -670.912180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.912180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.550064 (E_RNA) where: Base-Base interactions energy: -483.154 where: short stacking energy: -191.565 Base-Backbone interact. energy: 0.199 local terms energy: -189.595305 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -583.782326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.129322 (E_RNA) where: Base-Base interactions energy: -407.067 where: short stacking energy: -157.559 Base-Backbone interact. energy: -1.480 local terms energy: -182.582714 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -532.955980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.955980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.122295 (E_RNA) where: Base-Base interactions energy: -393.012 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.285 local terms energy: -152.825853 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 13.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -637.916775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.916775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.938646 (E_RNA) where: Base-Base interactions energy: -446.825 where: short stacking energy: -185.816 Base-Backbone interact. energy: 0.545 local terms energy: -194.659031 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -54.928 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -471.388138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.388138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.576654 (E_RNA) where: Base-Base interactions energy: -333.808 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.431 local terms energy: -150.337618 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 13.189 (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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -662.378393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.378393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.816273 (E_RNA) where: Base-Base interactions energy: -466.787 where: short stacking energy: -199.466 Base-Backbone interact. energy: -1.910 local terms energy: -203.119160 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 9.438 (S_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: 7 Temperature: 0.950000 Total energy: -708.103433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.103433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.613618 (E_RNA) where: Base-Base interactions energy: -521.180 where: short stacking energy: -207.135 Base-Backbone interact. energy: 0.333 local terms energy: -190.765973 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -57.933 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -613.494222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.494222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.079633 (E_RNA) where: Base-Base interactions energy: -449.756 where: short stacking energy: -160.296 Base-Backbone interact. energy: -1.721 local terms energy: -184.602108 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 22.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -676.225261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.225261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.045415 (E_RNA) where: Base-Base interactions energy: -500.174 where: short stacking energy: -195.840 Base-Backbone interact. energy: -0.723 local terms energy: -176.147775 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -631.079459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.079459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.494913 (E_RNA) where: Base-Base interactions energy: -448.014 where: short stacking energy: -177.724 Base-Backbone interact. energy: -0.868 local terms energy: -185.613691 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -690.525824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.525824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.257113 (E_RNA) where: Base-Base interactions energy: -500.914 where: short stacking energy: -189.982 Base-Backbone interact. energy: -1.033 local terms energy: -189.309312 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -583.333485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.333485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.171325 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -150.674 Base-Backbone interact. energy: 1.668 local terms energy: -171.892516 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -655.166828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.166828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.463124 (E_RNA) where: Base-Base interactions energy: -468.564 where: short stacking energy: -185.560 Base-Backbone interact. energy: -0.508 local terms energy: -187.390717 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -51.486 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -548.345809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.345809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.526223 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -153.198 Base-Backbone interact. energy: 2.183 local terms energy: -164.147035 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -504.450438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.450438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.560458 (E_RNA) where: Base-Base interactions energy: -383.230 where: short stacking energy: -131.170 Base-Backbone interact. energy: -0.373 local terms energy: -129.957815 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 9.110 (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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -730.865720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.865720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.466633 (E_RNA) where: Base-Base interactions energy: -525.440 where: short stacking energy: -199.792 Base-Backbone interact. energy: -2.645 local terms energy: -203.381108 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -656.726024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.726024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.250824 (E_RNA) where: Base-Base interactions energy: -452.641 where: short stacking energy: -186.438 Base-Backbone interact. energy: -0.720 local terms energy: -211.890172 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 8.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -616.451140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.451140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.772984 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -171.064 Base-Backbone interact. energy: 1.139 local terms energy: -192.023092 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 20.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -673.974374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.974374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.980524 (E_RNA) where: Base-Base interactions energy: -491.361 where: short stacking energy: -190.968 Base-Backbone interact. energy: -0.029 local terms energy: -187.590530 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -46.407 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: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -710.077617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.077617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.242271 (E_RNA) where: Base-Base interactions energy: -505.581 where: short stacking energy: -199.044 Base-Backbone interact. energy: -0.336 local terms energy: -204.325873 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -55.880 Dist. restrs. and SS energy: 0.165 (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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -642.000416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.000416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.947000 (E_RNA) where: Base-Base interactions energy: -442.433 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.375 local terms energy: -201.139630 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -47.889 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -710.469066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.469066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.850710 (E_RNA) where: Base-Base interactions energy: -504.778 where: short stacking energy: -195.809 Base-Backbone interact. energy: -1.605 local terms energy: -204.467985 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -592.060970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587704 (E_RNA) where: Base-Base interactions energy: -436.093 where: short stacking energy: -167.911 Base-Backbone interact. energy: 0.333 local terms energy: -164.827237 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -540.474441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.474441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.402345 (E_RNA) where: Base-Base interactions energy: -380.003 where: short stacking energy: -146.716 Base-Backbone interact. energy: -1.257 local terms energy: -173.141902 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 13.928 (S_DIST_RNA) chem. 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: -542.868822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.868822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.974864 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -153.066 Base-Backbone interact. energy: -1.115 local terms energy: -139.814809 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 10.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -753.818511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.818511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.562464 (E_RNA) where: Base-Base interactions energy: -534.982 where: short stacking energy: -210.510 Base-Backbone interact. energy: -0.382 local terms energy: -219.197974 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -661.827075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.827075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.598902 (E_RNA) where: Base-Base interactions energy: -458.958 where: short stacking energy: -192.955 Base-Backbone interact. energy: 2.202 local terms energy: -211.843097 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -625.914713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.914713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.845682 (E_RNA) where: Base-Base interactions energy: -447.749 where: short stacking energy: -162.310 Base-Backbone interact. energy: -1.092 local terms energy: -196.003989 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 18.931 (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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -730.383554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.383554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.548829 (E_RNA) where: Base-Base interactions energy: -524.459 where: short stacking energy: -215.551 Base-Backbone interact. energy: 0.608 local terms energy: -206.697273 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -60.941 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -663.505736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.505736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.813065 (E_RNA) where: Base-Base interactions energy: -483.002 where: short stacking energy: -187.737 Base-Backbone interact. energy: -1.993 local terms energy: -182.817588 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -724.473943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.473943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.996787 (E_RNA) where: Base-Base interactions energy: -517.663 where: short stacking energy: -214.275 Base-Backbone interact. energy: -0.858 local terms energy: -206.476128 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -642.410755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.410755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.055613 (E_RNA) where: Base-Base interactions energy: -458.179 where: short stacking energy: -182.956 Base-Backbone interact. energy: -0.067 local terms energy: -186.810174 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -53.546 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -621.804584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.804584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.820918 (E_RNA) where: Base-Base interactions energy: -458.791 where: short stacking energy: -174.985 Base-Backbone interact. energy: -1.329 local terms energy: -169.701305 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -552.071756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.071756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766565 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.369 local terms energy: -167.084209 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 10.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -598.788608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.788608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.160816 (E_RNA) where: Base-Base interactions energy: -429.865 where: short stacking energy: -166.852 Base-Backbone interact. energy: 0.345 local terms energy: -174.640600 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -766.063217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.063217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.373276 (E_RNA) where: Base-Base interactions energy: -544.384 where: short stacking energy: -214.183 Base-Backbone interact. energy: -1.665 local terms energy: -220.324711 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -659.880142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.880142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.178887 (E_RNA) where: Base-Base interactions energy: -458.691 where: short stacking energy: -190.560 Base-Backbone interact. energy: -0.160 local terms energy: -210.328562 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -742.291647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.291647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.511274 (E_RNA) where: Base-Base interactions energy: -533.071 where: short stacking energy: -218.203 Base-Backbone interact. energy: -0.336 local terms energy: -209.104770 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -65.968 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -606.904529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.904529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.055300 (E_RNA) where: Base-Base interactions energy: -446.504 where: short stacking energy: -158.421 Base-Backbone interact. energy: -1.063 local terms energy: -177.487998 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 18.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -723.914150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.914150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.578480 (E_RNA) where: Base-Base interactions energy: -520.835 where: short stacking energy: -210.946 Base-Backbone interact. energy: -0.130 local terms energy: -203.613377 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -59.565 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -645.189384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.189384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.757347 (E_RNA) where: Base-Base interactions energy: -451.318 where: short stacking energy: -179.577 Base-Backbone interact. energy: -0.085 local terms energy: -195.354443 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -46.191 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: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -681.588577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.588577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.102275 (E_RNA) where: Base-Base interactions energy: -482.267 where: short stacking energy: -183.411 Base-Backbone interact. energy: -1.291 local terms energy: -198.544002 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -650.446566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.446566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.870095 (E_RNA) where: Base-Base interactions energy: -468.058 where: short stacking energy: -193.365 Base-Backbone interact. energy: 1.848 local terms energy: -185.660277 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -52.604 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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -632.534609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.534609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.204730 (E_RNA) where: Base-Base interactions energy: -458.514 where: short stacking energy: -189.213 Base-Backbone interact. energy: 2.012 local terms energy: -177.702086 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -53.496 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: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -583.482935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.482935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.380395 (E_RNA) where: Base-Base interactions energy: -418.208 where: short stacking energy: -161.096 Base-Backbone interact. energy: 1.258 local terms energy: -176.430369 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -768.745201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.745201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.146863 (E_RNA) where: Base-Base interactions energy: -559.642 where: short stacking energy: -226.317 Base-Backbone interact. energy: -0.112 local terms energy: -209.392254 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -760.606647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.606647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.256290 (E_RNA) where: Base-Base interactions energy: -530.131 where: short stacking energy: -221.229 Base-Backbone interact. energy: -1.243 local terms energy: -229.882678 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -66.575 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -648.217757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.217757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.341518 (E_RNA) where: Base-Base interactions energy: -457.398 where: short stacking energy: -186.141 Base-Backbone interact. energy: -1.674 local terms energy: -195.269720 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -754.914086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.914086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.379263 (E_RNA) where: Base-Base interactions energy: -536.518 where: short stacking energy: -221.868 Base-Backbone interact. energy: -0.078 local terms energy: -218.783319 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -68.505 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -589.799331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.799331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.710492 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -153.670 Base-Backbone interact. energy: -1.914 local terms energy: -168.738088 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 17.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -637.828619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.828619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.660687 (E_RNA) where: Base-Base interactions energy: -463.224 where: short stacking energy: -199.068 Base-Backbone interact. energy: -0.759 local terms energy: -176.677327 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.887 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: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -689.197684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.197684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.671232 (E_RNA) where: Base-Base interactions energy: -490.487 where: short stacking energy: -187.077 Base-Backbone interact. energy: -1.239 local terms energy: -197.945397 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -673.881877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.881877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.536821 (E_RNA) where: Base-Base interactions energy: -491.103 where: short stacking energy: -192.397 Base-Backbone interact. energy: -0.557 local terms energy: -182.876531 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -650.780692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.780692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.176179 (E_RNA) where: Base-Base interactions energy: -468.669 where: short stacking energy: -179.447 Base-Backbone interact. energy: -0.991 local terms energy: -184.516343 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -525.055366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.055366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.989359 (E_RNA) where: Base-Base interactions energy: -374.720 where: short stacking energy: -156.041 Base-Backbone interact. energy: -2.075 local terms energy: -155.194159 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 6.934 (S_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: 12 Temperature: 0.900000 Total energy: -781.476863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.476863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.061410 (E_RNA) where: Base-Base interactions energy: -553.178 where: short stacking energy: -220.490 Base-Backbone interact. energy: -0.327 local terms energy: -228.556482 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -778.179769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.179769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.098947 (E_RNA) where: Base-Base interactions energy: -564.190 where: short stacking energy: -223.659 Base-Backbone interact. energy: -0.536 local terms energy: -214.373211 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -768.208966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.208966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.813734 (E_RNA) where: Base-Base interactions energy: -540.408 where: short stacking energy: -224.147 Base-Backbone interact. energy: 0.220 local terms energy: -228.625620 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -74.199 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -641.851642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.851642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.243186 (E_RNA) where: Base-Base interactions energy: -443.872 where: short stacking energy: -182.476 Base-Backbone interact. energy: -0.442 local terms energy: -208.928763 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: 11.392 (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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -686.023114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.023114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.937054 (E_RNA) where: Base-Base interactions energy: -477.141 where: short stacking energy: -198.801 Base-Backbone interact. energy: -0.056 local terms energy: -209.739645 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -558.157961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762427 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -146.314 Base-Backbone interact. energy: 2.942 local terms energy: -188.136671 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 16.604 (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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -697.281630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.281630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.929471 (E_RNA) where: Base-Base interactions energy: -493.138 where: short stacking energy: -195.353 Base-Backbone interact. energy: -0.120 local terms energy: -204.672191 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -56.002 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -683.361681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.361681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.793770 (E_RNA) where: Base-Base interactions energy: -500.118 where: short stacking energy: -189.581 Base-Backbone interact. energy: 1.374 local terms energy: -185.049194 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -663.214534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.214534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.289090 (E_RNA) where: Base-Base interactions energy: -469.955 where: short stacking energy: -196.080 Base-Backbone interact. energy: -0.828 local terms energy: -193.505801 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -55.533 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: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -551.002618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.002618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.310577 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -162.200 Base-Backbone interact. energy: 0.125 local terms energy: -161.315884 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 17.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -792.098368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.098368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.283004 (E_RNA) where: Base-Base interactions energy: -564.328 where: short stacking energy: -229.673 Base-Backbone interact. energy: -0.081 local terms energy: -227.873780 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -753.786580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.786580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.327710 (E_RNA) where: Base-Base interactions energy: -540.444 where: short stacking energy: -217.849 Base-Backbone interact. energy: -0.944 local terms energy: -212.939594 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -762.803102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.803102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.654958 (E_RNA) where: Base-Base interactions energy: -549.247 where: short stacking energy: -225.159 Base-Backbone interact. energy: 1.766 local terms energy: -216.174216 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -66.351 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -691.162477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.162477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.304949 (E_RNA) where: Base-Base interactions energy: -487.729 where: short stacking energy: -203.617 Base-Backbone interact. energy: -0.021 local terms energy: -205.554908 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -60.527 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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -672.324474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.324474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.068702 (E_RNA) where: Base-Base interactions energy: -469.950 where: short stacking energy: -187.252 Base-Backbone interact. energy: -1.127 local terms energy: -208.991900 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -705.706269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.706269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.935839 (E_RNA) where: Base-Base interactions energy: -509.702 where: short stacking energy: -207.176 Base-Backbone interact. energy: 0.978 local terms energy: -197.211422 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -527.510941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.510941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088041 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -153.860 Base-Backbone interact. energy: 1.792 local terms energy: -163.352536 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 23.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -683.250973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.250973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.434498 (E_RNA) where: Base-Base interactions energy: -487.288 where: short stacking energy: -196.441 Base-Backbone interact. energy: -0.879 local terms energy: -195.268060 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -689.441219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.441219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.613872 (E_RNA) where: Base-Base interactions energy: -506.141 where: short stacking energy: -194.151 Base-Backbone interact. energy: -0.152 local terms energy: -183.320817 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -58.010 Dist. restrs. and SS energy: 0.173 (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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -560.923715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015929 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.475 local terms energy: -173.844621 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 14.092 (S_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: 14 Temperature: 0.900000 Total energy: -765.501752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.501752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.315031 (E_RNA) where: Base-Base interactions energy: -548.769 where: short stacking energy: -218.755 Base-Backbone interact. energy: -0.733 local terms energy: -216.812843 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -776.811090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.811090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.001784 (E_RNA) where: Base-Base interactions energy: -553.238 where: short stacking energy: -224.779 Base-Backbone interact. energy: 0.042 local terms energy: -223.805762 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -67.132 Dist. restrs. and SS energy: 0.191 (S_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: 14 Temperature: 1.000000 Total energy: -763.640211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.640211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.212769 (E_RNA) where: Base-Base interactions energy: -537.488 where: short stacking energy: -231.883 Base-Backbone interact. energy: -0.807 local terms energy: -225.917756 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -683.355154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.355154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.205607 (E_RNA) where: Base-Base interactions energy: -494.470 where: short stacking energy: -207.749 Base-Backbone interact. energy: -0.673 local terms energy: -193.062456 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -58.411 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -735.579983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.579983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.737577 (E_RNA) where: Base-Base interactions energy: -510.540 where: short stacking energy: -209.590 Base-Backbone interact. energy: -1.591 local terms energy: -224.605717 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -636.717674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.717674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.956393 (E_RNA) where: Base-Base interactions energy: -462.090 where: short stacking energy: -186.205 Base-Backbone interact. energy: -0.668 local terms energy: -183.198741 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -704.544603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.544603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.172287 (E_RNA) where: Base-Base interactions energy: -510.826 where: short stacking energy: -201.015 Base-Backbone interact. energy: -1.182 local terms energy: -193.164463 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -558.509323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.509323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.739737 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -161.164 Base-Backbone interact. energy: -1.330 local terms energy: -178.735102 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 15.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -678.533644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.533644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.407102 (E_RNA) where: Base-Base interactions energy: -504.243 where: short stacking energy: -197.381 Base-Backbone interact. energy: -0.304 local terms energy: -174.859650 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -616.655022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.655022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.093413 (E_RNA) where: Base-Base interactions energy: -441.866 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.075 local terms energy: -175.152463 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -777.678507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.678507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.137087 (E_RNA) where: Base-Base interactions energy: -565.666 where: short stacking energy: -220.055 Base-Backbone interact. energy: -0.254 local terms energy: -212.217362 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -779.384726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.384726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.029061 (E_RNA) where: Base-Base interactions energy: -552.336 where: short stacking energy: -227.252 Base-Backbone interact. energy: -0.923 local terms energy: -226.769996 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -68.343 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -760.345552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.345552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.968718 (E_RNA) where: Base-Base interactions energy: -528.614 where: short stacking energy: -227.464 Base-Backbone interact. energy: -0.818 local terms energy: -231.536813 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -751.762394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.762394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.407688 (E_RNA) where: Base-Base interactions energy: -529.604 where: short stacking energy: -227.791 Base-Backbone interact. energy: -1.252 local terms energy: -221.551579 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -69.934 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -672.138741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.138741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.301111 (E_RNA) where: Base-Base interactions energy: -483.382 where: short stacking energy: -195.119 Base-Backbone interact. energy: 0.471 local terms energy: -191.390142 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -57.091 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: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -713.086713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.086713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.777915 (E_RNA) where: Base-Base interactions energy: -502.616 where: short stacking energy: -196.961 Base-Backbone interact. energy: -0.498 local terms energy: -210.664114 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -59.189 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: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -599.973175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.759373 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.705 local terms energy: -183.342980 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -57.164 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -699.228841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.228841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.327054 (E_RNA) where: Base-Base interactions energy: -492.697 where: short stacking energy: -197.717 Base-Backbone interact. energy: -0.556 local terms energy: -206.074175 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -56.367 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -557.561416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346151 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -146.616 Base-Backbone interact. energy: 0.777 local terms energy: -164.696839 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 10.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -646.963295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.963295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.626485 (E_RNA) where: Base-Base interactions energy: -457.138 where: short stacking energy: -177.264 Base-Backbone interact. energy: -0.508 local terms energy: -189.980677 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -776.899628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.899628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.128743 (E_RNA) where: Base-Base interactions energy: -549.776 where: short stacking energy: -225.935 Base-Backbone interact. energy: -0.673 local terms energy: -226.680046 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -805.977815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.977815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.412786 (E_RNA) where: Base-Base interactions energy: -579.216 where: short stacking energy: -236.452 Base-Backbone interact. energy: -0.389 local terms energy: -226.807429 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -71.901 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -768.706932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.706932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.783938 (E_RNA) where: Base-Base interactions energy: -537.532 where: short stacking energy: -223.908 Base-Backbone interact. energy: -0.792 local terms energy: -230.459002 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -69.735 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -732.606191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.606191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.981132 (E_RNA) where: Base-Base interactions energy: -526.101 where: short stacking energy: -218.867 Base-Backbone interact. energy: -0.327 local terms energy: -206.553581 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -724.886493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.886493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.434545 (E_RNA) where: Base-Base interactions energy: -519.761 where: short stacking energy: -218.879 Base-Backbone interact. energy: -0.572 local terms energy: -205.101317 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -676.154555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.154555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.750574 (E_RNA) where: Base-Base interactions energy: -486.214 where: short stacking energy: -188.794 Base-Backbone interact. energy: -1.065 local terms energy: -189.471785 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -54.250 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -706.793700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.793700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.065696 (E_RNA) where: Base-Base interactions energy: -504.771 where: short stacking energy: -207.444 Base-Backbone interact. energy: 0.628 local terms energy: -202.922659 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -601.907388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.438709 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -188.295 Base-Backbone interact. energy: -0.127 local terms energy: -173.846117 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -667.996701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.996701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.058672 (E_RNA) where: Base-Base interactions energy: -492.258 where: short stacking energy: -194.037 Base-Backbone interact. energy: -1.209 local terms energy: -175.591897 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -553.019571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.019571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942463 (E_RNA) where: Base-Base interactions energy: -401.255 where: short stacking energy: -160.491 Base-Backbone interact. energy: 0.152 local terms energy: -172.839531 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 20.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -786.902365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.902365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.151011 (E_RNA) where: Base-Base interactions energy: -558.547 where: short stacking energy: -233.528 Base-Backbone interact. energy: -0.429 local terms energy: -228.174856 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -64.241 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -783.327306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.327306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.441432 (E_RNA) where: Base-Base interactions energy: -547.687 where: short stacking energy: -235.373 Base-Backbone interact. energy: -0.519 local terms energy: -235.235281 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -68.858 Dist. restrs. and SS energy: 0.114 (S_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: 17 Temperature: 1.000000 Total energy: -751.283050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.283050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.016623 (E_RNA) where: Base-Base interactions energy: -518.241 where: short stacking energy: -222.926 Base-Backbone interact. energy: -0.120 local terms energy: -233.655836 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -64.916 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -726.623893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.623893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.817668 (E_RNA) where: Base-Base interactions energy: -516.219 where: short stacking energy: -206.232 Base-Backbone interact. energy: 1.010 local terms energy: -211.607844 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -65.319 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -744.207452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.207452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.031421 (E_RNA) where: Base-Base interactions energy: -522.200 where: short stacking energy: -213.911 Base-Backbone interact. energy: -0.150 local terms energy: -222.680635 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -710.725318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.725318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.542851 (E_RNA) where: Base-Base interactions energy: -498.998 where: short stacking energy: -200.604 Base-Backbone interact. energy: -0.444 local terms energy: -212.100211 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -656.244015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.244015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.319827 (E_RNA) where: Base-Base interactions energy: -468.665 where: short stacking energy: -183.002 Base-Backbone interact. energy: -0.632 local terms energy: -189.022472 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -53.695 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: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -674.944617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.944617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.402593 (E_RNA) where: Base-Base interactions energy: -485.799 where: short stacking energy: -200.103 Base-Backbone interact. energy: -1.917 local terms energy: -188.686548 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -57.204 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: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -584.715066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.715066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.752937 (E_RNA) where: Base-Base interactions energy: -431.043 where: short stacking energy: -162.173 Base-Backbone interact. energy: -1.000 local terms energy: -157.709704 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -534.858023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.858023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.863535 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -143.347 Base-Backbone interact. energy: 0.460 local terms energy: -149.545829 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -790.720036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.720036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.223241 (E_RNA) where: Base-Base interactions energy: -567.644 where: short stacking energy: -233.596 Base-Backbone interact. energy: -0.207 local terms energy: -223.372086 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -776.012557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.012557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.754820 (E_RNA) where: Base-Base interactions energy: -538.720 where: short stacking energy: -224.362 Base-Backbone interact. energy: -0.778 local terms energy: -237.256744 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -69.027 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -750.459211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.459211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.896678 (E_RNA) where: Base-Base interactions energy: -528.293 where: short stacking energy: -206.089 Base-Backbone interact. energy: -0.503 local terms energy: -222.100115 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -63.681 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -755.256965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.256965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.537912 (E_RNA) where: Base-Base interactions energy: -538.423 where: short stacking energy: -218.714 Base-Backbone interact. energy: -0.353 local terms energy: -216.762176 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -738.157732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.157732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.467685 (E_RNA) where: Base-Base interactions energy: -517.835 where: short stacking energy: -205.429 Base-Backbone interact. energy: -0.462 local terms energy: -220.170969 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -62.572 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -744.368107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.368107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.500467 (E_RNA) where: Base-Base interactions energy: -522.173 where: short stacking energy: -212.719 Base-Backbone interact. energy: 1.894 local terms energy: -224.222153 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -63.541 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -690.574612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.574612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.333167 (E_RNA) where: Base-Base interactions energy: -491.680 where: short stacking energy: -196.512 Base-Backbone interact. energy: -0.191 local terms energy: -199.462615 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -56.600 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -645.694435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.694435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.621771 (E_RNA) where: Base-Base interactions energy: -453.312 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.510 local terms energy: -192.799182 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -611.735189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.735189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.688619 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -160.320 Base-Backbone interact. energy: -1.086 local terms energy: -185.775041 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -634.558173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.558173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.650745 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -180.724 Base-Backbone interact. energy: -1.233 local terms energy: -190.811220 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -777.209241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.209241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.743665 (E_RNA) where: Base-Base interactions energy: -547.553 where: short stacking energy: -222.657 Base-Backbone interact. energy: -1.227 local terms energy: -228.963412 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -764.595003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.595003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.829611 (E_RNA) where: Base-Base interactions energy: -538.248 where: short stacking energy: -206.524 Base-Backbone interact. energy: -0.413 local terms energy: -226.169112 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -768.269838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.269838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.828110 (E_RNA) where: Base-Base interactions energy: -544.590 where: short stacking energy: -210.550 Base-Backbone interact. energy: 0.459 local terms energy: -224.696505 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -741.935143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.935143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.370113 (E_RNA) where: Base-Base interactions energy: -532.736 where: short stacking energy: -223.370 Base-Backbone interact. energy: -1.143 local terms energy: -208.491249 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -722.524066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.524066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.109382 (E_RNA) where: Base-Base interactions energy: -503.586 where: short stacking energy: -213.496 Base-Backbone interact. energy: -0.145 local terms energy: -219.378362 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -696.389124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.389124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.624100 (E_RNA) where: Base-Base interactions energy: -496.998 where: short stacking energy: -206.665 Base-Backbone interact. energy: -1.381 local terms energy: -198.245002 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -709.236390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.236390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.458681 (E_RNA) where: Base-Base interactions energy: -490.476 where: short stacking energy: -198.668 Base-Backbone interact. energy: 0.031 local terms energy: -220.012905 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -62.755 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -636.256585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.256585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.249850 (E_RNA) where: Base-Base interactions energy: -459.440 where: short stacking energy: -181.124 Base-Backbone interact. energy: 2.676 local terms energy: -183.485287 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -597.310271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.310271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284695 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.336 local terms energy: -170.202128 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -44.336 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: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -627.275186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.275186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.615877 (E_RNA) where: Base-Base interactions energy: -454.320 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.989 local terms energy: -174.306969 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -52.882 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: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -792.995454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.995454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.189379 (E_RNA) where: Base-Base interactions energy: -564.131 where: short stacking energy: -216.890 Base-Backbone interact. energy: -0.871 local terms energy: -228.187634 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -62.587 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -767.573333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.573333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.745824 (E_RNA) where: Base-Base interactions energy: -544.083 where: short stacking energy: -219.763 Base-Backbone interact. energy: -0.737 local terms energy: -222.925888 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -61.744 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -774.417823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.417823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.525651 (E_RNA) where: Base-Base interactions energy: -558.307 where: short stacking energy: -240.861 Base-Backbone interact. energy: -0.383 local terms energy: -215.835572 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -734.299878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.299878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.535391 (E_RNA) where: Base-Base interactions energy: -533.316 where: short stacking energy: -219.974 Base-Backbone interact. energy: -0.294 local terms energy: -200.925585 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -736.554888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.554888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.947751 (E_RNA) where: Base-Base interactions energy: -528.694 where: short stacking energy: -214.127 Base-Backbone interact. energy: 1.164 local terms energy: -209.417330 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -711.493956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.493956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.347973 (E_RNA) where: Base-Base interactions energy: -491.113 where: short stacking energy: -202.235 Base-Backbone interact. energy: -0.318 local terms energy: -220.916966 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -65.663 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -703.180632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.180632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.475382 (E_RNA) where: Base-Base interactions energy: -501.965 where: short stacking energy: -200.983 Base-Backbone interact. energy: -0.379 local terms energy: -201.131169 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -648.957589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.957589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.519998 (E_RNA) where: Base-Base interactions energy: -465.931 where: short stacking energy: -183.879 Base-Backbone interact. energy: 0.603 local terms energy: -188.192450 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -54.270 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: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -679.299595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.299595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.558778 (E_RNA) where: Base-Base interactions energy: -492.880 where: short stacking energy: -203.374 Base-Backbone interact. energy: -0.400 local terms energy: -186.279182 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -607.705928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.705928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.009766 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -168.366 Base-Backbone interact. energy: 0.049 local terms energy: -187.681442 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -56.636 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -788.271978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.271978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.365493 (E_RNA) where: Base-Base interactions energy: -552.026 where: short stacking energy: -215.089 Base-Backbone interact. energy: -0.745 local terms energy: -235.594062 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -64.941 Dist. restrs. and SS energy: 0.094 (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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -763.456682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.456682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.583870 (E_RNA) where: Base-Base interactions energy: -539.832 where: short stacking energy: -216.549 Base-Backbone interact. energy: -0.430 local terms energy: -223.321569 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -752.046055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.046055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.733041 (E_RNA) where: Base-Base interactions energy: -525.935 where: short stacking energy: -222.101 Base-Backbone interact. energy: -0.401 local terms energy: -226.396905 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -70.070 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -741.161830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.161830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.417452 (E_RNA) where: Base-Base interactions energy: -527.959 where: short stacking energy: -209.230 Base-Backbone interact. energy: -0.137 local terms energy: -213.320759 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 0.256 (S_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: 21 Temperature: 1.100000 Total energy: -728.241347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.241347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.722192 (E_RNA) where: Base-Base interactions energy: -510.744 where: short stacking energy: -201.221 Base-Backbone interact. energy: -0.133 local terms energy: -217.845454 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -718.100472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.100472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.457545 (E_RNA) where: Base-Base interactions energy: -513.135 where: short stacking energy: -217.350 Base-Backbone interact. energy: -0.168 local terms energy: -205.153956 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -704.169928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.169928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.219212 (E_RNA) where: Base-Base interactions energy: -496.534 where: short stacking energy: -204.222 Base-Backbone interact. energy: -0.222 local terms energy: -208.462724 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -698.028802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.028802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.218442 (E_RNA) where: Base-Base interactions energy: -504.707 where: short stacking energy: -202.133 Base-Backbone interact. energy: -0.715 local terms energy: -192.796485 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -56.595 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -611.150328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.150328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.241652 (E_RNA) where: Base-Base interactions energy: -430.628 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.155 local terms energy: -182.459139 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.040 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: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -594.831520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.831520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.161780 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.147 local terms energy: -174.883190 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -782.794155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.794155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.129150 (E_RNA) where: Base-Base interactions energy: -552.983 where: short stacking energy: -224.249 Base-Backbone interact. energy: -0.213 local terms energy: -229.932521 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -66.966 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -772.767473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.767473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.113524 (E_RNA) where: Base-Base interactions energy: -543.091 where: short stacking energy: -218.942 Base-Backbone interact. energy: -0.452 local terms energy: -229.570232 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -758.663592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.663592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.107798 (E_RNA) where: Base-Base interactions energy: -536.837 where: short stacking energy: -230.920 Base-Backbone interact. energy: -0.054 local terms energy: -222.216601 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -67.636 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -742.524315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.524315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.837462 (E_RNA) where: Base-Base interactions energy: -523.117 where: short stacking energy: -203.301 Base-Backbone interact. energy: 1.429 local terms energy: -221.149552 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -63.708 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -752.314421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.314421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.655151 (E_RNA) where: Base-Base interactions energy: -530.131 where: short stacking energy: -210.919 Base-Backbone interact. energy: -1.058 local terms energy: -221.466421 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -62.258 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -711.299702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.299702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.914016 (E_RNA) where: Base-Base interactions energy: -511.300 where: short stacking energy: -211.976 Base-Backbone interact. energy: -0.117 local terms energy: -200.496783 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -692.325984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.325984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.090332 (E_RNA) where: Base-Base interactions energy: -490.197 where: short stacking energy: -196.224 Base-Backbone interact. energy: -0.514 local terms energy: -202.378807 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -56.523 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -679.334604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.334604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.556562 (E_RNA) where: Base-Base interactions energy: -487.018 where: short stacking energy: -193.263 Base-Backbone interact. energy: 0.704 local terms energy: -193.242419 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -624.058044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.058044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.570660 (E_RNA) where: Base-Base interactions energy: -447.689 where: short stacking energy: -181.433 Base-Backbone interact. energy: 0.308 local terms energy: -179.189575 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -585.062469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.062469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.472751 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -183.573 Base-Backbone interact. energy: -0.113 local terms energy: -165.846767 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -785.292979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.292979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.606671 (E_RNA) where: Base-Base interactions energy: -550.932 where: short stacking energy: -227.149 Base-Backbone interact. energy: -1.431 local terms energy: -233.243327 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -65.961 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -772.470398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.470398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.847374 (E_RNA) where: Base-Base interactions energy: -541.207 where: short stacking energy: -214.519 Base-Backbone interact. energy: -0.512 local terms energy: -231.127495 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -759.725934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.725934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.012296 (E_RNA) where: Base-Base interactions energy: -532.715 where: short stacking energy: -226.257 Base-Backbone interact. energy: -0.246 local terms energy: -227.051388 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -744.484785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.484785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.836222 (E_RNA) where: Base-Base interactions energy: -526.367 where: short stacking energy: -203.831 Base-Backbone interact. energy: -1.479 local terms energy: -216.990186 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -62.808 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -731.604950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.604950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.653210 (E_RNA) where: Base-Base interactions energy: -521.298 where: short stacking energy: -207.676 Base-Backbone interact. energy: -1.473 local terms energy: -209.882441 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -707.217224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.217224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.865362 (E_RNA) where: Base-Base interactions energy: -499.873 where: short stacking energy: -192.380 Base-Backbone interact. energy: 0.494 local terms energy: -208.486356 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -699.477438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.477438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.912628 (E_RNA) where: Base-Base interactions energy: -505.118 where: short stacking energy: -204.148 Base-Backbone interact. energy: -1.544 local terms energy: -193.250134 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -698.259117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.259117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.931852 (E_RNA) where: Base-Base interactions energy: -498.469 where: short stacking energy: -199.292 Base-Backbone interact. energy: -0.676 local terms energy: -199.787374 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -622.725253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.725253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.307195 (E_RNA) where: Base-Base interactions energy: -446.723 where: short stacking energy: -183.687 Base-Backbone interact. energy: -1.087 local terms energy: -178.496728 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.855 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: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -588.153197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.153197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.070851 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.338 local terms energy: -182.286760 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -771.645050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.645050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.149151 (E_RNA) where: Base-Base interactions energy: -549.108 where: short stacking energy: -228.157 Base-Backbone interact. energy: 1.111 local terms energy: -224.151924 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -748.697103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.697103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.944476 (E_RNA) where: Base-Base interactions energy: -530.019 where: short stacking energy: -212.358 Base-Backbone interact. energy: -0.019 local terms energy: -218.906574 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -766.293261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.293261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.965904 (E_RNA) where: Base-Base interactions energy: -537.258 where: short stacking energy: -224.826 Base-Backbone interact. energy: -1.194 local terms energy: -228.513001 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -758.539162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.539162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.566906 (E_RNA) where: Base-Base interactions energy: -533.483 where: short stacking energy: -223.056 Base-Backbone interact. energy: 0.831 local terms energy: -226.914032 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -729.935704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.935704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.271019 (E_RNA) where: Base-Base interactions energy: -513.892 where: short stacking energy: -221.739 Base-Backbone interact. energy: -0.251 local terms energy: -216.128163 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -719.673155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.673155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.256064 (E_RNA) where: Base-Base interactions energy: -522.983 where: short stacking energy: -210.636 Base-Backbone interact. energy: 0.564 local terms energy: -197.836878 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -58.568 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -717.144595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.144595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.822555 (E_RNA) where: Base-Base interactions energy: -513.514 where: short stacking energy: -191.249 Base-Backbone interact. energy: -0.484 local terms energy: -203.824774 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -60.358 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -696.210626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.210626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.290755 (E_RNA) where: Base-Base interactions energy: -499.779 where: short stacking energy: -199.274 Base-Backbone interact. energy: -2.608 local terms energy: -194.904388 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -643.489313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.489313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.049478 (E_RNA) where: Base-Base interactions energy: -470.872 where: short stacking energy: -184.380 Base-Backbone interact. energy: -0.890 local terms energy: -172.287574 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -575.877937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.877937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.466425 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -169.721 Base-Backbone interact. energy: 3.695 local terms energy: -157.981439 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -42.202 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: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -769.726443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.726443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.077352 (E_RNA) where: Base-Base interactions energy: -548.038 where: short stacking energy: -223.229 Base-Backbone interact. energy: -0.406 local terms energy: -221.633368 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -60.181 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -769.026635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.026635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.323460 (E_RNA) where: Base-Base interactions energy: -539.204 where: short stacking energy: -218.162 Base-Backbone interact. energy: -0.184 local terms energy: -229.935395 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -741.691284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.691284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.054851 (E_RNA) where: Base-Base interactions energy: -538.570 where: short stacking energy: -224.920 Base-Backbone interact. energy: 0.983 local terms energy: -204.468135 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -65.015 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -736.227252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.227252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.419504 (E_RNA) where: Base-Base interactions energy: -526.178 where: short stacking energy: -205.208 Base-Backbone interact. energy: -0.492 local terms energy: -209.749511 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -728.017879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.017879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.460158 (E_RNA) where: Base-Base interactions energy: -518.222 where: short stacking energy: -211.908 Base-Backbone interact. energy: 1.801 local terms energy: -212.039420 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -719.549453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.549453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.282980 (E_RNA) where: Base-Base interactions energy: -509.200 where: short stacking energy: -199.878 Base-Backbone interact. energy: -0.849 local terms energy: -210.233397 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -697.774763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.774763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.051170 (E_RNA) where: Base-Base interactions energy: -509.849 where: short stacking energy: -202.559 Base-Backbone interact. energy: -0.336 local terms energy: -187.865748 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -687.182379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.182379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.894583 (E_RNA) where: Base-Base interactions energy: -487.655 where: short stacking energy: -204.499 Base-Backbone interact. energy: -0.607 local terms energy: -199.632395 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -652.867147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.867147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.765303 (E_RNA) where: Base-Base interactions energy: -463.022 where: short stacking energy: -183.873 Base-Backbone interact. energy: 0.159 local terms energy: -190.901982 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -52.111 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: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -566.684451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.684451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.496186 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -159.594 Base-Backbone interact. energy: 0.239 local terms energy: -157.449986 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 3.812 (S_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: 26 Temperature: 0.900000 Total energy: -780.586111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.586111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.731043 (E_RNA) where: Base-Base interactions energy: -548.294 where: short stacking energy: -223.974 Base-Backbone interact. energy: -0.483 local terms energy: -231.953882 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -67.888 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -778.976181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.976181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.064835 (E_RNA) where: Base-Base interactions energy: -553.503 where: short stacking energy: -228.057 Base-Backbone interact. energy: -1.425 local terms energy: -224.137564 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -67.791 Dist. restrs. and SS energy: 0.089 (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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -757.736518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.736518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.964854 (E_RNA) where: Base-Base interactions energy: -536.694 where: short stacking energy: -216.625 Base-Backbone interact. energy: 0.821 local terms energy: -222.091397 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -744.908049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.908049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.232432 (E_RNA) where: Base-Base interactions energy: -533.387 where: short stacking energy: -219.772 Base-Backbone interact. energy: 0.567 local terms energy: -212.412343 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -67.430 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -716.720585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.720585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.130231 (E_RNA) where: Base-Base interactions energy: -518.551 where: short stacking energy: -219.616 Base-Backbone interact. energy: 0.094 local terms energy: -198.673162 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -57.816 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -708.166424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.166424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.913972 (E_RNA) where: Base-Base interactions energy: -510.040 where: short stacking energy: -211.069 Base-Backbone interact. energy: -0.934 local terms energy: -197.940033 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -695.650143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.650143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.824624 (E_RNA) where: Base-Base interactions energy: -495.442 where: short stacking energy: -192.410 Base-Backbone interact. energy: -1.323 local terms energy: -199.060338 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -688.237115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.237115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.685561 (E_RNA) where: Base-Base interactions energy: -502.792 where: short stacking energy: -206.539 Base-Backbone interact. energy: 0.171 local terms energy: -186.064812 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -677.350188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.350188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.707542 (E_RNA) where: Base-Base interactions energy: -486.573 where: short stacking energy: -190.746 Base-Backbone interact. energy: 1.066 local terms energy: -192.200938 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -575.655354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.959782 (E_RNA) where: Base-Base interactions energy: -411.735 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.395 local terms energy: -169.830091 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 6.304 (S_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: 27 Temperature: 0.900000 Total energy: -779.427669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.427669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.410994 (E_RNA) where: Base-Base interactions energy: -539.752 where: short stacking energy: -229.218 Base-Backbone interact. energy: -0.485 local terms energy: -240.174799 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -72.416 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -785.289484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.289484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.865519 (E_RNA) where: Base-Base interactions energy: -548.229 where: short stacking energy: -225.726 Base-Backbone interact. energy: -0.208 local terms energy: -237.428473 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -68.960 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -775.239273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.239273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.484310 (E_RNA) where: Base-Base interactions energy: -554.030 where: short stacking energy: -220.448 Base-Backbone interact. energy: 0.073 local terms energy: -221.527749 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -64.401 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -719.239814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.239814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.643012 (E_RNA) where: Base-Base interactions energy: -506.809 where: short stacking energy: -192.646 Base-Backbone interact. energy: -0.271 local terms energy: -212.562995 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -61.008 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -723.023657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.023657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.309209 (E_RNA) where: Base-Base interactions energy: -511.942 where: short stacking energy: -209.894 Base-Backbone interact. energy: -0.480 local terms energy: -210.887105 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -61.614 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -701.324596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.324596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.856142 (E_RNA) where: Base-Base interactions energy: -504.088 where: short stacking energy: -207.192 Base-Backbone interact. energy: -0.294 local terms energy: -197.474353 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -702.962336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.962336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.553922 (E_RNA) where: Base-Base interactions energy: -508.697 where: short stacking energy: -208.239 Base-Backbone interact. energy: -1.132 local terms energy: -193.725160 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -62.798 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -686.154587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.154587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.423575 (E_RNA) where: Base-Base interactions energy: -488.485 where: short stacking energy: -186.194 Base-Backbone interact. energy: -0.778 local terms energy: -197.160801 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -57.354 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -674.453558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.453558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.055584 (E_RNA) where: Base-Base interactions energy: -475.948 where: short stacking energy: -190.415 Base-Backbone interact. energy: -0.761 local terms energy: -198.346803 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -665.839672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.839672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.358722 (E_RNA) where: Base-Base interactions energy: -477.535 where: short stacking energy: -190.889 Base-Backbone interact. energy: 1.165 local terms energy: -189.988312 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -776.806984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.806984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.156797 (E_RNA) where: Base-Base interactions energy: -544.227 where: short stacking energy: -220.105 Base-Backbone interact. energy: -1.073 local terms energy: -231.856549 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -781.868918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.868918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.298092 (E_RNA) where: Base-Base interactions energy: -549.124 where: short stacking energy: -228.706 Base-Backbone interact. energy: -0.739 local terms energy: -232.435529 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -766.009369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.009369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.342844 (E_RNA) where: Base-Base interactions energy: -539.650 where: short stacking energy: -225.594 Base-Backbone interact. energy: -0.285 local terms energy: -226.408538 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -740.128811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.128811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.269725 (E_RNA) where: Base-Base interactions energy: -533.662 where: short stacking energy: -216.200 Base-Backbone interact. energy: -0.129 local terms energy: -206.479552 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -719.582378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.582378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.045968 (E_RNA) where: Base-Base interactions energy: -520.885 where: short stacking energy: -206.833 Base-Backbone interact. energy: -0.638 local terms energy: -198.523415 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -63.678 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -721.320783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.320783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.810550 (E_RNA) where: Base-Base interactions energy: -507.381 where: short stacking energy: -201.591 Base-Backbone interact. energy: -0.902 local terms energy: -213.527918 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -708.312993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.312993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.169317 (E_RNA) where: Base-Base interactions energy: -499.655 where: short stacking energy: -201.924 Base-Backbone interact. energy: -0.152 local terms energy: -209.362113 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -678.869220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.869220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.354281 (E_RNA) where: Base-Base interactions energy: -483.683 where: short stacking energy: -183.947 Base-Backbone interact. energy: -0.055 local terms energy: -195.616532 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -705.058727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.058727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.446452 (E_RNA) where: Base-Base interactions energy: -492.772 where: short stacking energy: -194.799 Base-Backbone interact. energy: -1.186 local terms energy: -211.488582 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -57.960 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -665.671681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.671681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.367581 (E_RNA) where: Base-Base interactions energy: -470.520 where: short stacking energy: -181.832 Base-Backbone interact. energy: -1.037 local terms energy: -194.810328 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -792.066974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.066974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.150491 (E_RNA) where: Base-Base interactions energy: -551.231 where: short stacking energy: -219.618 Base-Backbone interact. energy: -2.078 local terms energy: -238.841761 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: 0.084 (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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -773.527525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.527525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.674126 (E_RNA) where: Base-Base interactions energy: -543.930 where: short stacking energy: -216.796 Base-Backbone interact. energy: 0.046 local terms energy: -229.790534 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -768.936804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.936804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.651972 (E_RNA) where: Base-Base interactions energy: -528.727 where: short stacking energy: -215.081 Base-Backbone interact. energy: 0.512 local terms energy: -241.437741 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -71.261 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -755.145592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.145592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.751102 (E_RNA) where: Base-Base interactions energy: -548.479 where: short stacking energy: -221.914 Base-Backbone interact. energy: -0.535 local terms energy: -206.737481 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -730.401481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.401481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.324266 (E_RNA) where: Base-Base interactions energy: -520.160 where: short stacking energy: -208.624 Base-Backbone interact. energy: 0.111 local terms energy: -211.275402 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -61.384 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -721.418028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.418028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.867910 (E_RNA) where: Base-Base interactions energy: -511.843 where: short stacking energy: -205.477 Base-Backbone interact. energy: -0.198 local terms energy: -209.827677 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -706.549484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.549484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.905563 (E_RNA) where: Base-Base interactions energy: -500.670 where: short stacking energy: -215.158 Base-Backbone interact. energy: -0.852 local terms energy: -206.383391 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -65.535 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -683.870052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.870052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.690891 (E_RNA) where: Base-Base interactions energy: -506.968 where: short stacking energy: -190.329 Base-Backbone interact. energy: -1.574 local terms energy: -178.149144 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -57.289 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: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -682.956206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.956206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.730623 (E_RNA) where: Base-Base interactions energy: -487.571 where: short stacking energy: -200.538 Base-Backbone interact. energy: 0.241 local terms energy: -196.400702 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -676.288011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.288011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.107975 (E_RNA) where: Base-Base interactions energy: -496.275 where: short stacking energy: -201.835 Base-Backbone interact. energy: 0.836 local terms energy: -181.669499 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -780.257718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.257718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.564814 (E_RNA) where: Base-Base interactions energy: -545.678 where: short stacking energy: -222.805 Base-Backbone interact. energy: 0.243 local terms energy: -235.130177 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -768.936560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.936560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.119844 (E_RNA) where: Base-Base interactions energy: -535.362 where: short stacking energy: -224.472 Base-Backbone interact. energy: -0.100 local terms energy: -233.658553 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -64.284 Dist. restrs. and SS energy: 0.183 (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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -759.217547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.217547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.590289 (E_RNA) where: Base-Base interactions energy: -539.771 where: short stacking energy: -223.077 Base-Backbone interact. energy: -0.181 local terms energy: -219.638137 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -65.241 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -752.119216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.119216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.441697 (E_RNA) where: Base-Base interactions energy: -526.328 where: short stacking energy: -218.032 Base-Backbone interact. energy: 1.370 local terms energy: -227.483853 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -722.674775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.674775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.004918 (E_RNA) where: Base-Base interactions energy: -520.686 where: short stacking energy: -199.918 Base-Backbone interact. energy: -0.825 local terms energy: -201.493749 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -718.530137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.530137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.254789 (E_RNA) where: Base-Base interactions energy: -508.516 where: short stacking energy: -204.019 Base-Backbone interact. energy: -1.444 local terms energy: -209.294659 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -59.601 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -695.915750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.915750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.106455 (E_RNA) where: Base-Base interactions energy: -488.308 where: short stacking energy: -203.932 Base-Backbone interact. energy: -0.545 local terms energy: -208.253026 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -693.423534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.423534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.809677 (E_RNA) where: Base-Base interactions energy: -501.059 where: short stacking energy: -200.828 Base-Backbone interact. energy: -0.433 local terms energy: -192.317201 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -678.343487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.343487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.085551 (E_RNA) where: Base-Base interactions energy: -482.147 where: short stacking energy: -197.053 Base-Backbone interact. energy: -1.158 local terms energy: -195.780508 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -59.323 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -657.467885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.467885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.645064 (E_RNA) where: Base-Base interactions energy: -495.329 where: short stacking energy: -187.006 Base-Backbone interact. energy: -0.262 local terms energy: -162.054196 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -54.674 Dist. restrs. and SS energy: 0.177 (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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -774.981659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.981659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.227721 (E_RNA) where: Base-Base interactions energy: -546.003 where: short stacking energy: -218.918 Base-Backbone interact. energy: 0.822 local terms energy: -230.047527 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -64.484 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -775.321339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.321339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.550659 (E_RNA) where: Base-Base interactions energy: -542.923 where: short stacking energy: -224.156 Base-Backbone interact. energy: -0.357 local terms energy: -232.270326 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -62.696 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -771.741925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.741925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.003066 (E_RNA) where: Base-Base interactions energy: -545.640 where: short stacking energy: -221.542 Base-Backbone interact. energy: -0.130 local terms energy: -226.232667 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -735.234370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.234370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.924725 (E_RNA) where: Base-Base interactions energy: -516.678 where: short stacking energy: -205.612 Base-Backbone interact. energy: -0.050 local terms energy: -219.197361 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -719.673880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.673880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.196963 (E_RNA) where: Base-Base interactions energy: -508.468 where: short stacking energy: -199.610 Base-Backbone interact. energy: -0.707 local terms energy: -211.021259 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -704.626267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.626267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.478588 (E_RNA) where: Base-Base interactions energy: -497.272 where: short stacking energy: -191.119 Base-Backbone interact. energy: -0.052 local terms energy: -208.154926 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -58.670 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -700.075996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.075996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.384480 (E_RNA) where: Base-Base interactions energy: -501.267 where: short stacking energy: -197.885 Base-Backbone interact. energy: 2.614 local terms energy: -202.731568 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -60.374 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -699.557484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.557484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.098192 (E_RNA) where: Base-Base interactions energy: -496.691 where: short stacking energy: -200.089 Base-Backbone interact. energy: -0.443 local terms energy: -202.964714 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -676.620682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.620682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.261463 (E_RNA) where: Base-Base interactions energy: -489.470 where: short stacking energy: -188.754 Base-Backbone interact. energy: -0.372 local terms energy: -187.419470 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -664.246272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.246272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.088336 (E_RNA) where: Base-Base interactions energy: -476.840 where: short stacking energy: -193.364 Base-Backbone interact. energy: -0.372 local terms energy: -187.875472 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -793.557344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.557344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.822016 (E_RNA) where: Base-Base interactions energy: -555.148 where: short stacking energy: -229.273 Base-Backbone interact. energy: -0.321 local terms energy: -238.352945 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -66.990 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -768.727115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.727115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.180168 (E_RNA) where: Base-Base interactions energy: -562.440 where: short stacking energy: -214.813 Base-Backbone interact. energy: -1.577 local terms energy: -205.163628 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -750.672147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.672147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.286522 (E_RNA) where: Base-Base interactions energy: -530.648 where: short stacking energy: -222.128 Base-Backbone interact. energy: -0.418 local terms energy: -220.220384 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -62.248 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -742.299834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.299834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.836511 (E_RNA) where: Base-Base interactions energy: -532.755 where: short stacking energy: -209.262 Base-Backbone interact. energy: 2.529 local terms energy: -212.610514 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -61.282 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -735.260499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.260499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.623678 (E_RNA) where: Base-Base interactions energy: -520.309 where: short stacking energy: -213.539 Base-Backbone interact. energy: -0.328 local terms energy: -214.986400 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -718.421414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.421414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.925357 (E_RNA) where: Base-Base interactions energy: -507.284 where: short stacking energy: -214.403 Base-Backbone interact. energy: -0.085 local terms energy: -211.556959 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -61.763 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -703.717778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.717778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.033490 (E_RNA) where: Base-Base interactions energy: -491.581 where: short stacking energy: -189.563 Base-Backbone interact. energy: -0.267 local terms energy: -212.185441 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -707.962267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.962267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.625301 (E_RNA) where: Base-Base interactions energy: -498.125 where: short stacking energy: -205.802 Base-Backbone interact. energy: -2.018 local terms energy: -208.481983 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -60.962 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -672.219759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.219759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.761305 (E_RNA) where: Base-Base interactions energy: -493.096 where: short stacking energy: -192.893 Base-Backbone interact. energy: -0.069 local terms energy: -179.596116 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -57.547 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -679.223788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.223788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.730165 (E_RNA) where: Base-Base interactions energy: -497.618 where: short stacking energy: -199.890 Base-Backbone interact. energy: -0.793 local terms energy: -181.318763 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -799.586154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.586154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.773542 (E_RNA) where: Base-Base interactions energy: -556.644 where: short stacking energy: -226.757 Base-Backbone interact. energy: -0.682 local terms energy: -242.447877 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -68.176 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -776.667480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.667480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.134726 (E_RNA) where: Base-Base interactions energy: -533.191 where: short stacking energy: -226.603 Base-Backbone interact. energy: -0.892 local terms energy: -243.052062 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -69.049 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -755.377640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.377640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.992292 (E_RNA) where: Base-Base interactions energy: -540.779 where: short stacking energy: -214.476 Base-Backbone interact. energy: -1.098 local terms energy: -214.115674 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -61.607 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -740.180913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.180913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.519438 (E_RNA) where: Base-Base interactions energy: -518.624 where: short stacking energy: -213.479 Base-Backbone interact. energy: -1.684 local terms energy: -220.211795 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -721.802659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.802659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.464971 (E_RNA) where: Base-Base interactions energy: -513.282 where: short stacking energy: -199.091 Base-Backbone interact. energy: -0.912 local terms energy: -208.270818 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -59.561 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -709.308227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.308227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.051005 (E_RNA) where: Base-Base interactions energy: -510.153 where: short stacking energy: -204.227 Base-Backbone interact. energy: -0.568 local terms energy: -199.329139 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -62.980 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -699.452029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.452029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.838164 (E_RNA) where: Base-Base interactions energy: -508.208 where: short stacking energy: -217.208 Base-Backbone interact. energy: -0.044 local terms energy: -192.586442 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -688.432035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.432035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.806883 (E_RNA) where: Base-Base interactions energy: -492.291 where: short stacking energy: -194.680 Base-Backbone interact. energy: 0.936 local terms energy: -197.452428 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -680.459231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.459231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.878652 (E_RNA) where: Base-Base interactions energy: -483.815 where: short stacking energy: -192.035 Base-Backbone interact. energy: -0.073 local terms energy: -196.990965 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -656.846103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.846103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.387729 (E_RNA) where: Base-Base interactions energy: -489.903 where: short stacking energy: -197.862 Base-Backbone interact. energy: -0.267 local terms energy: -167.218481 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -796.118996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.118996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.387991 (E_RNA) where: Base-Base interactions energy: -556.209 where: short stacking energy: -242.760 Base-Backbone interact. energy: -0.023 local terms energy: -240.155864 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -70.618 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -781.928216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.928216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.222550 (E_RNA) where: Base-Base interactions energy: -546.617 where: short stacking energy: -221.907 Base-Backbone interact. energy: -0.530 local terms energy: -235.075384 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -754.132784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.132784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.304971 (E_RNA) where: Base-Base interactions energy: -529.227 where: short stacking energy: -213.033 Base-Backbone interact. energy: -0.250 local terms energy: -224.827105 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -63.655 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -750.472379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.472379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.662899 (E_RNA) where: Base-Base interactions energy: -533.664 where: short stacking energy: -211.999 Base-Backbone interact. energy: 2.093 local terms energy: -219.091989 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: 0.191 (S_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: 34 Temperature: 1.100000 Total energy: -709.846968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.846968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.355472 (E_RNA) where: Base-Base interactions energy: -511.088 where: short stacking energy: -207.198 Base-Backbone interact. energy: 0.333 local terms energy: -199.600466 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -710.139868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.139868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.490100 (E_RNA) where: Base-Base interactions energy: -507.447 where: short stacking energy: -201.456 Base-Backbone interact. energy: -0.063 local terms energy: -202.980319 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -687.058502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.058502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.687148 (E_RNA) where: Base-Base interactions energy: -485.042 where: short stacking energy: -196.852 Base-Backbone interact. energy: 0.035 local terms energy: -202.680213 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -56.366 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -666.639348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.639348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.807307 (E_RNA) where: Base-Base interactions energy: -488.719 where: short stacking energy: -196.229 Base-Backbone interact. energy: 1.407 local terms energy: -180.494816 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.254 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: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -698.909861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.909861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.418865 (E_RNA) where: Base-Base interactions energy: -506.258 where: short stacking energy: -211.337 Base-Backbone interact. energy: 1.355 local terms energy: -194.516130 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -655.453281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.453281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.789499 (E_RNA) where: Base-Base interactions energy: -463.959 where: short stacking energy: -196.581 Base-Backbone interact. energy: -1.007 local terms energy: -191.823177 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -56.777 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: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -785.562274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.562274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.833115 (E_RNA) where: Base-Base interactions energy: -554.213 where: short stacking energy: -226.852 Base-Backbone interact. energy: -0.488 local terms energy: -231.132062 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -785.334542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.334542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.663854 (E_RNA) where: Base-Base interactions energy: -560.245 where: short stacking energy: -234.566 Base-Backbone interact. energy: -1.397 local terms energy: -224.022196 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -63.300 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -749.193674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.193674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.716162 (E_RNA) where: Base-Base interactions energy: -536.305 where: short stacking energy: -217.095 Base-Backbone interact. energy: 0.931 local terms energy: -214.342190 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -747.512583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.512583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.962599 (E_RNA) where: Base-Base interactions energy: -543.572 where: short stacking energy: -219.400 Base-Backbone interact. energy: -0.855 local terms energy: -203.536293 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -732.565662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.565662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.757805 (E_RNA) where: Base-Base interactions energy: -511.581 where: short stacking energy: -195.946 Base-Backbone interact. energy: -0.356 local terms energy: -220.820613 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -730.829535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.829535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.353754 (E_RNA) where: Base-Base interactions energy: -512.424 where: short stacking energy: -205.151 Base-Backbone interact. energy: -1.406 local terms energy: -217.523393 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -70.680 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -712.320216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.320216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.844798 (E_RNA) where: Base-Base interactions energy: -500.471 where: short stacking energy: -200.342 Base-Backbone interact. energy: 0.031 local terms energy: -212.404716 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -61.989 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -693.936115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.936115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.812287 (E_RNA) where: Base-Base interactions energy: -492.848 where: short stacking energy: -199.882 Base-Backbone interact. energy: -0.311 local terms energy: -201.653538 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -679.447054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.447054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.416496 (E_RNA) where: Base-Base interactions energy: -487.810 where: short stacking energy: -188.088 Base-Backbone interact. energy: -0.449 local terms energy: -192.157190 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -644.926424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.926424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.780665 (E_RNA) where: Base-Base interactions energy: -458.823 where: short stacking energy: -166.964 Base-Backbone interact. energy: -2.170 local terms energy: -184.788254 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -783.535545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.535545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.951717 (E_RNA) where: Base-Base interactions energy: -543.437 where: short stacking energy: -226.719 Base-Backbone interact. energy: 0.303 local terms energy: -240.817517 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -70.876 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -757.546438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.546438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.731701 (E_RNA) where: Base-Base interactions energy: -527.547 where: short stacking energy: -218.456 Base-Backbone interact. energy: -0.822 local terms energy: -229.362257 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -61.892 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -758.957892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.957892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.344949 (E_RNA) where: Base-Base interactions energy: -547.506 where: short stacking energy: -224.645 Base-Backbone interact. energy: -0.736 local terms energy: -211.102770 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -757.534997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.534997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.915207 (E_RNA) where: Base-Base interactions energy: -529.958 where: short stacking energy: -223.121 Base-Backbone interact. energy: -1.716 local terms energy: -226.241431 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -66.889 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -712.832276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.832276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.351238 (E_RNA) where: Base-Base interactions energy: -514.132 where: short stacking energy: -197.234 Base-Backbone interact. energy: 0.010 local terms energy: -199.229301 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -56.467 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -704.523952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.523952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.993987 (E_RNA) where: Base-Base interactions energy: -490.309 where: short stacking energy: -208.774 Base-Backbone interact. energy: -1.055 local terms energy: -213.629560 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -60.935 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -701.264849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.264849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.792949 (E_RNA) where: Base-Base interactions energy: -505.928 where: short stacking energy: -205.472 Base-Backbone interact. energy: -0.204 local terms energy: -195.660406 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -694.486670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.486670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.080277 (E_RNA) where: Base-Base interactions energy: -503.212 where: short stacking energy: -199.115 Base-Backbone interact. energy: -0.893 local terms energy: -190.975042 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -674.193179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.193179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.491755 (E_RNA) where: Base-Base interactions energy: -483.381 where: short stacking energy: -190.204 Base-Backbone interact. energy: -1.399 local terms energy: -190.711561 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -658.701844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.701844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.035108 (E_RNA) where: Base-Base interactions energy: -489.249 where: short stacking energy: -197.626 Base-Backbone interact. energy: -1.332 local terms energy: -168.454373 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -792.993375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.993375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.668272 (E_RNA) where: Base-Base interactions energy: -563.449 where: short stacking energy: -226.375 Base-Backbone interact. energy: -0.735 local terms energy: -229.484836 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -62.933 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -772.531943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.531943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.668113 (E_RNA) where: Base-Base interactions energy: -549.884 where: short stacking energy: -212.746 Base-Backbone interact. energy: -0.549 local terms energy: -222.235151 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -57.863 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -760.574159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.574159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.889902 (E_RNA) where: Base-Base interactions energy: -539.507 where: short stacking energy: -219.536 Base-Backbone interact. energy: -0.376 local terms energy: -221.007380 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -61.347 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -754.370063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.370063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.526283 (E_RNA) where: Base-Base interactions energy: -532.748 where: short stacking energy: -212.787 Base-Backbone interact. energy: -0.930 local terms energy: -220.848189 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -66.773 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -739.935297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.935297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.463646 (E_RNA) where: Base-Base interactions energy: -535.340 where: short stacking energy: -222.195 Base-Backbone interact. energy: -0.262 local terms energy: -204.862445 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -61.314 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -711.724347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.724347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.342082 (E_RNA) where: Base-Base interactions energy: -502.195 where: short stacking energy: -197.185 Base-Backbone interact. energy: -1.112 local terms energy: -209.035258 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -717.662732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.662732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.296479 (E_RNA) where: Base-Base interactions energy: -509.612 where: short stacking energy: -205.753 Base-Backbone interact. energy: -0.223 local terms energy: -208.461300 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -699.022782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.022782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.737876 (E_RNA) where: Base-Base interactions energy: -490.518 where: short stacking energy: -194.357 Base-Backbone interact. energy: -0.687 local terms energy: -208.532786 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -680.642849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.642849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.756591 (E_RNA) where: Base-Base interactions energy: -494.072 where: short stacking energy: -192.148 Base-Backbone interact. energy: -0.075 local terms energy: -186.609396 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.114 (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: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -666.669767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.669767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.646442 (E_RNA) where: Base-Base interactions energy: -471.444 where: short stacking energy: -185.415 Base-Backbone interact. energy: -0.656 local terms energy: -195.546390 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -781.014047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.014047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.532638 (E_RNA) where: Base-Base interactions energy: -558.815 where: short stacking energy: -226.465 Base-Backbone interact. energy: -1.003 local terms energy: -221.715123 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -65.661 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -781.147481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.147481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.818917 (E_RNA) where: Base-Base interactions energy: -553.031 where: short stacking energy: -219.980 Base-Backbone interact. energy: -1.009 local terms energy: -227.778678 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -743.943879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.943879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.502594 (E_RNA) where: Base-Base interactions energy: -523.356 where: short stacking energy: -206.294 Base-Backbone interact. energy: -0.704 local terms energy: -220.442372 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -56.720 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -726.696346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.696346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.952061 (E_RNA) where: Base-Base interactions energy: -514.267 where: short stacking energy: -210.201 Base-Backbone interact. energy: 0.577 local terms energy: -213.262291 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -727.177968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.177968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.858511 (E_RNA) where: Base-Base interactions energy: -523.587 where: short stacking energy: -213.150 Base-Backbone interact. energy: -1.143 local terms energy: -203.128599 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -704.167937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.167937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.009595 (E_RNA) where: Base-Base interactions energy: -500.287 where: short stacking energy: -197.198 Base-Backbone interact. energy: -1.087 local terms energy: -203.635116 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -709.023901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.023901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.376510 (E_RNA) where: Base-Base interactions energy: -511.071 where: short stacking energy: -207.311 Base-Backbone interact. energy: -0.032 local terms energy: -198.273617 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -671.300484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.300484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.607059 (E_RNA) where: Base-Base interactions energy: -480.252 where: short stacking energy: -181.975 Base-Backbone interact. energy: -0.312 local terms energy: -192.042502 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -56.124 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -667.336348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.336348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.961946 (E_RNA) where: Base-Base interactions energy: -483.324 where: short stacking energy: -185.005 Base-Backbone interact. energy: -0.110 local terms energy: -184.527995 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -60.442 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -654.749308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.749308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.363377 (E_RNA) where: Base-Base interactions energy: -473.274 where: short stacking energy: -188.251 Base-Backbone interact. energy: -0.253 local terms energy: -181.836883 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -794.979849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.979849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.038640 (E_RNA) where: Base-Base interactions energy: -554.907 where: short stacking energy: -214.294 Base-Backbone interact. energy: -2.074 local terms energy: -238.058098 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -777.291439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.291439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.536567 (E_RNA) where: Base-Base interactions energy: -549.965 where: short stacking energy: -209.570 Base-Backbone interact. energy: -1.593 local terms energy: -225.979189 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -63.183 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -742.648297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.648297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.344050 (E_RNA) where: Base-Base interactions energy: -528.565 where: short stacking energy: -213.217 Base-Backbone interact. energy: -0.429 local terms energy: -214.349513 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -64.373 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -741.682246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.682246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.362423 (E_RNA) where: Base-Base interactions energy: -528.091 where: short stacking energy: -204.088 Base-Backbone interact. energy: -1.112 local terms energy: -213.159092 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -745.053046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.053046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.762885 (E_RNA) where: Base-Base interactions energy: -530.331 where: short stacking energy: -210.846 Base-Backbone interact. energy: -1.323 local terms energy: -214.108902 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -729.561351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.561351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.494685 (E_RNA) where: Base-Base interactions energy: -512.730 where: short stacking energy: -213.384 Base-Backbone interact. energy: -0.624 local terms energy: -217.140055 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -695.472373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.472373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.809916 (E_RNA) where: Base-Base interactions energy: -488.846 where: short stacking energy: -194.066 Base-Backbone interact. energy: -0.597 local terms energy: -206.366741 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -61.739 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -689.399294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.399294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.160857 (E_RNA) where: Base-Base interactions energy: -491.814 where: short stacking energy: -199.293 Base-Backbone interact. energy: -1.400 local terms energy: -196.946991 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -666.341329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.341329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.011825 (E_RNA) where: Base-Base interactions energy: -490.326 where: short stacking energy: -199.778 Base-Backbone interact. energy: 1.632 local terms energy: -178.317664 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -666.089134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.089134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.575534 (E_RNA) where: Base-Base interactions energy: -480.084 where: short stacking energy: -198.240 Base-Backbone interact. energy: -0.573 local terms energy: -185.919205 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -798.220305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.220305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.746815 (E_RNA) where: Base-Base interactions energy: -558.171 where: short stacking energy: -216.876 Base-Backbone interact. energy: -1.187 local terms energy: -239.389336 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -67.943 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -791.129682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.129682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.528819 (E_RNA) where: Base-Base interactions energy: -561.674 where: short stacking energy: -231.197 Base-Backbone interact. energy: 1.343 local terms energy: -231.197376 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -69.046 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -750.385904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.385904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.779497 (E_RNA) where: Base-Base interactions energy: -532.559 where: short stacking energy: -214.555 Base-Backbone interact. energy: -1.178 local terms energy: -217.042366 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -746.650205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.650205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.043092 (E_RNA) where: Base-Base interactions energy: -527.650 where: short stacking energy: -213.231 Base-Backbone interact. energy: -0.348 local terms energy: -219.045044 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -727.772365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.772365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.163398 (E_RNA) where: Base-Base interactions energy: -518.566 where: short stacking energy: -202.199 Base-Backbone interact. energy: -0.481 local terms energy: -209.115745 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -57.727 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -724.055335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.055335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.324246 (E_RNA) where: Base-Base interactions energy: -503.587 where: short stacking energy: -207.706 Base-Backbone interact. energy: -0.619 local terms energy: -220.118277 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -63.348 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -717.651593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.651593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.937108 (E_RNA) where: Base-Base interactions energy: -516.067 where: short stacking energy: -201.884 Base-Backbone interact. energy: -0.330 local terms energy: -201.540414 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -691.015032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.015032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.599645 (E_RNA) where: Base-Base interactions energy: -492.826 where: short stacking energy: -196.318 Base-Backbone interact. energy: -0.353 local terms energy: -198.420241 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -676.968731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.968731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.884738 (E_RNA) where: Base-Base interactions energy: -487.089 where: short stacking energy: -205.509 Base-Backbone interact. energy: -1.173 local terms energy: -189.622162 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -53.784 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -654.138271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.138271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.029614 (E_RNA) where: Base-Base interactions energy: -471.870 where: short stacking energy: -185.965 Base-Backbone interact. energy: 0.776 local terms energy: -183.935431 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -787.874226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.874226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.357971 (E_RNA) where: Base-Base interactions energy: -560.138 where: short stacking energy: -229.131 Base-Backbone interact. energy: -0.481 local terms energy: -227.738820 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -779.099199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.099199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.329802 (E_RNA) where: Base-Base interactions energy: -555.223 where: short stacking energy: -232.714 Base-Backbone interact. energy: -2.213 local terms energy: -221.893527 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -743.686902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.686902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.902100 (E_RNA) where: Base-Base interactions energy: -528.770 where: short stacking energy: -218.166 Base-Backbone interact. energy: -0.444 local terms energy: -214.688110 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -738.495590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.495590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.106335 (E_RNA) where: Base-Base interactions energy: -520.169 where: short stacking energy: -214.703 Base-Backbone interact. energy: -0.226 local terms energy: -218.711497 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -64.890 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -735.392141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.392141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.694871 (E_RNA) where: Base-Base interactions energy: -522.285 where: short stacking energy: -196.507 Base-Backbone interact. energy: -0.572 local terms energy: -212.837644 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -61.315 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -713.021914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.021914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.630964 (E_RNA) where: Base-Base interactions energy: -503.809 where: short stacking energy: -207.654 Base-Backbone interact. energy: -0.457 local terms energy: -209.365177 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -61.559 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -719.975003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.975003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.520750 (E_RNA) where: Base-Base interactions energy: -526.704 where: short stacking energy: -213.171 Base-Backbone interact. energy: 0.965 local terms energy: -194.781849 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -66.543 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -688.881067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.881067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.354480 (E_RNA) where: Base-Base interactions energy: -494.986 where: short stacking energy: -189.257 Base-Backbone interact. energy: -0.105 local terms energy: -194.263048 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -675.766155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.766155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.399451 (E_RNA) where: Base-Base interactions energy: -472.676 where: short stacking energy: -185.153 Base-Backbone interact. energy: 0.418 local terms energy: -204.141231 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -58.870 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -619.394839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.394839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.817871 (E_RNA) where: Base-Base interactions energy: -449.119 where: short stacking energy: -175.459 Base-Backbone interact. energy: -0.375 local terms energy: -173.324187 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -777.951190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.951190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.473304 (E_RNA) where: Base-Base interactions energy: -550.131 where: short stacking energy: -226.627 Base-Backbone interact. energy: -1.259 local terms energy: -227.083039 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -66.414 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -787.083901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.083901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.253838 (E_RNA) where: Base-Base interactions energy: -555.266 where: short stacking energy: -230.670 Base-Backbone interact. energy: -0.496 local terms energy: -231.491315 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -757.681830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.681830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.289214 (E_RNA) where: Base-Base interactions energy: -542.509 where: short stacking energy: -210.503 Base-Backbone interact. energy: -0.958 local terms energy: -214.822126 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -753.090925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.090925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.792668 (E_RNA) where: Base-Base interactions energy: -533.796 where: short stacking energy: -220.739 Base-Backbone interact. energy: -0.615 local terms energy: -219.382322 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -64.838 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -727.866456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.866456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.086214 (E_RNA) where: Base-Base interactions energy: -514.050 where: short stacking energy: -206.131 Base-Backbone interact. energy: 0.312 local terms energy: -214.348313 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -65.098 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -715.015157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.015157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.818336 (E_RNA) where: Base-Base interactions energy: -502.709 where: short stacking energy: -209.715 Base-Backbone interact. energy: -0.344 local terms energy: -212.765042 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -64.132 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -710.074081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.074081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.561172 (E_RNA) where: Base-Base interactions energy: -516.153 where: short stacking energy: -207.160 Base-Backbone interact. energy: 0.599 local terms energy: -195.007506 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -58.282 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -695.460481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.460481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.937839 (E_RNA) where: Base-Base interactions energy: -487.741 where: short stacking energy: -192.866 Base-Backbone interact. energy: -0.471 local terms energy: -207.726318 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -664.229238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.229238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.550954 (E_RNA) where: Base-Base interactions energy: -475.177 where: short stacking energy: -180.850 Base-Backbone interact. energy: -1.107 local terms energy: -188.267685 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -630.129842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.129842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.049253 (E_RNA) where: Base-Base interactions energy: -454.992 where: short stacking energy: -181.100 Base-Backbone interact. energy: -0.215 local terms energy: -175.842199 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -782.431514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.431514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.874747 (E_RNA) where: Base-Base interactions energy: -554.494 where: short stacking energy: -229.974 Base-Backbone interact. energy: -0.279 local terms energy: -228.101363 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -68.018 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -784.142575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.142575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.527346 (E_RNA) where: Base-Base interactions energy: -558.408 where: short stacking energy: -237.656 Base-Backbone interact. energy: -0.118 local terms energy: -226.001053 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -69.398 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -750.750338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.750338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.160443 (E_RNA) where: Base-Base interactions energy: -535.338 where: short stacking energy: -218.608 Base-Backbone interact. energy: -1.028 local terms energy: -214.793978 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -739.881539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.881539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.475555 (E_RNA) where: Base-Base interactions energy: -531.458 where: short stacking energy: -220.864 Base-Backbone interact. energy: -0.569 local terms energy: -208.448349 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -717.923726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.923726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.220352 (E_RNA) where: Base-Base interactions energy: -518.412 where: short stacking energy: -214.432 Base-Backbone interact. energy: -0.527 local terms energy: -199.280584 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -699.079831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.079831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.497343 (E_RNA) where: Base-Base interactions energy: -499.721 where: short stacking energy: -205.340 Base-Backbone interact. energy: 0.838 local terms energy: -200.614625 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -707.154292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.154292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.753801 (E_RNA) where: Base-Base interactions energy: -503.252 where: short stacking energy: -204.513 Base-Backbone interact. energy: -0.186 local terms energy: -204.315676 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -687.417728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.417728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.020112 (E_RNA) where: Base-Base interactions energy: -492.552 where: short stacking energy: -198.245 Base-Backbone interact. energy: -0.550 local terms energy: -194.918108 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -58.968 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -686.378921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.378921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.012643 (E_RNA) where: Base-Base interactions energy: -489.603 where: short stacking energy: -196.168 Base-Backbone interact. energy: -0.045 local terms energy: -197.364724 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -657.541331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.541331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.786326 (E_RNA) where: Base-Base interactions energy: -480.582 where: short stacking energy: -184.124 Base-Backbone interact. energy: -0.265 local terms energy: -176.939039 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -784.234789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.234789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.596790 (E_RNA) where: Base-Base interactions energy: -545.119 where: short stacking energy: -231.712 Base-Backbone interact. energy: -0.024 local terms energy: -239.453995 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -69.555 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -771.601773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.601773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.113464 (E_RNA) where: Base-Base interactions energy: -553.282 where: short stacking energy: -211.609 Base-Backbone interact. energy: 0.325 local terms energy: -219.156699 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -60.045 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -752.414260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.414260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.676307 (E_RNA) where: Base-Base interactions energy: -545.340 where: short stacking energy: -223.272 Base-Backbone interact. energy: -0.083 local terms energy: -207.253250 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -740.019292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.019292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.540419 (E_RNA) where: Base-Base interactions energy: -523.953 where: short stacking energy: -212.488 Base-Backbone interact. energy: -0.231 local terms energy: -216.356674 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -730.535421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.535421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.891139 (E_RNA) where: Base-Base interactions energy: -511.808 where: short stacking energy: -215.006 Base-Backbone interact. energy: -0.069 local terms energy: -219.014224 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -709.452030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.452030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.210249 (E_RNA) where: Base-Base interactions energy: -503.117 where: short stacking energy: -199.814 Base-Backbone interact. energy: 2.874 local terms energy: -209.967141 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -699.183246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.183246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.444857 (E_RNA) where: Base-Base interactions energy: -507.136 where: short stacking energy: -205.842 Base-Backbone interact. energy: -0.083 local terms energy: -192.226033 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -696.824098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.824098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.347146 (E_RNA) where: Base-Base interactions energy: -508.883 where: short stacking energy: -200.000 Base-Backbone interact. energy: -0.329 local terms energy: -188.135704 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -666.948503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.948503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.545315 (E_RNA) where: Base-Base interactions energy: -470.733 where: short stacking energy: -189.942 Base-Backbone interact. energy: -0.006 local terms energy: -196.806166 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -53.245 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -671.733262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.733262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.740418 (E_RNA) where: Base-Base interactions energy: -481.970 where: short stacking energy: -195.872 Base-Backbone interact. energy: -0.827 local terms energy: -189.942671 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -56.548 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: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -783.132278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.132278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.477066 (E_RNA) where: Base-Base interactions energy: -541.150 where: short stacking energy: -232.111 Base-Backbone interact. energy: -0.142 local terms energy: -242.184906 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -72.406 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -756.673061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.673061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.883146 (E_RNA) where: Base-Base interactions energy: -542.901 where: short stacking energy: -227.764 Base-Backbone interact. energy: 1.477 local terms energy: -215.458666 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -755.397556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.397556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.462495 (E_RNA) where: Base-Base interactions energy: -539.528 where: short stacking energy: -217.683 Base-Backbone interact. energy: -0.245 local terms energy: -215.689870 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -65.584 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -729.363934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.363934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.637998 (E_RNA) where: Base-Base interactions energy: -523.403 where: short stacking energy: -218.982 Base-Backbone interact. energy: -1.487 local terms energy: -204.747776 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -59.359 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -736.935477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.935477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.394621 (E_RNA) where: Base-Base interactions energy: -525.809 where: short stacking energy: -214.805 Base-Backbone interact. energy: -0.130 local terms energy: -211.456246 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -64.352 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -711.089000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.089000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.581623 (E_RNA) where: Base-Base interactions energy: -516.215 where: short stacking energy: -205.887 Base-Backbone interact. energy: -0.094 local terms energy: -195.272952 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -700.496019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.496019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.907771 (E_RNA) where: Base-Base interactions energy: -508.992 where: short stacking energy: -196.131 Base-Backbone interact. energy: -0.002 local terms energy: -191.913782 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -700.078778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.078778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.694847 (E_RNA) where: Base-Base interactions energy: -498.338 where: short stacking energy: -204.719 Base-Backbone interact. energy: -0.277 local terms energy: -202.079598 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -689.857672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.857672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.533618 (E_RNA) where: Base-Base interactions energy: -493.117 where: short stacking energy: -205.544 Base-Backbone interact. energy: 0.140 local terms energy: -197.557433 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -663.363608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.363608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.738863 (E_RNA) where: Base-Base interactions energy: -493.391 where: short stacking energy: -198.825 Base-Backbone interact. energy: -0.136 local terms energy: -170.211736 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -60.408 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -786.614917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.614917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.728555 (E_RNA) where: Base-Base interactions energy: -557.483 where: short stacking energy: -234.987 Base-Backbone interact. energy: -0.108 local terms energy: -229.136921 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -763.381988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.381988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.595154 (E_RNA) where: Base-Base interactions energy: -549.359 where: short stacking energy: -216.371 Base-Backbone interact. energy: -0.510 local terms energy: -213.726232 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -754.789877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.789877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.247890 (E_RNA) where: Base-Base interactions energy: -529.275 where: short stacking energy: -229.578 Base-Backbone interact. energy: 0.876 local terms energy: -226.848071 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -67.547 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -748.357938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.357938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.995989 (E_RNA) where: Base-Base interactions energy: -527.528 where: short stacking energy: -222.529 Base-Backbone interact. energy: 0.930 local terms energy: -222.398463 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -719.535112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.535112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.125965 (E_RNA) where: Base-Base interactions energy: -517.531 where: short stacking energy: -207.793 Base-Backbone interact. energy: -0.774 local terms energy: -201.821001 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -57.484 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -715.326891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.326891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.775205 (E_RNA) where: Base-Base interactions energy: -512.236 where: short stacking energy: -195.169 Base-Backbone interact. energy: -0.864 local terms energy: -202.675476 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -708.007794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.007794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.785351 (E_RNA) where: Base-Base interactions energy: -497.486 where: short stacking energy: -209.304 Base-Backbone interact. energy: -0.293 local terms energy: -211.005901 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -61.667 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -694.152459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.152459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.946932 (E_RNA) where: Base-Base interactions energy: -504.112 where: short stacking energy: -199.457 Base-Backbone interact. energy: 0.411 local terms energy: -191.246296 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -681.031964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.031964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.332907 (E_RNA) where: Base-Base interactions energy: -500.087 where: short stacking energy: -187.463 Base-Backbone interact. energy: -2.036 local terms energy: -179.210093 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -669.517347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.517347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.577792 (E_RNA) where: Base-Base interactions energy: -477.785 where: short stacking energy: -188.544 Base-Backbone interact. energy: -1.242 local terms energy: -191.550795 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -61.069 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -788.648455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.648455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.419861 (E_RNA) where: Base-Base interactions energy: -542.591 where: short stacking energy: -232.960 Base-Backbone interact. energy: -0.291 local terms energy: -246.538254 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -771.525445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.525445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.990355 (E_RNA) where: Base-Base interactions energy: -554.530 where: short stacking energy: -230.217 Base-Backbone interact. energy: -0.717 local terms energy: -216.743297 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -62.616 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -767.169758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.169758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.502299 (E_RNA) where: Base-Base interactions energy: -544.001 where: short stacking energy: -219.636 Base-Backbone interact. energy: -1.359 local terms energy: -222.142782 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -734.375606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.375606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.664728 (E_RNA) where: Base-Base interactions energy: -521.925 where: short stacking energy: -201.260 Base-Backbone interact. energy: 3.619 local terms energy: -216.359416 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -60.917 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -736.473606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.473606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.298973 (E_RNA) where: Base-Base interactions energy: -519.145 where: short stacking energy: -212.018 Base-Backbone interact. energy: -0.520 local terms energy: -217.634684 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -62.323 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -702.455710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.455710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.806169 (E_RNA) where: Base-Base interactions energy: -495.510 where: short stacking energy: -202.709 Base-Backbone interact. energy: -0.618 local terms energy: -206.678226 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -692.468714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.468714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.103602 (E_RNA) where: Base-Base interactions energy: -507.923 where: short stacking energy: -202.749 Base-Backbone interact. energy: 0.745 local terms energy: -185.926416 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -58.567 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -673.554415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.554415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.835401 (E_RNA) where: Base-Base interactions energy: -491.036 where: short stacking energy: -192.133 Base-Backbone interact. energy: 0.486 local terms energy: -183.284972 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -701.514520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.514520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.752463 (E_RNA) where: Base-Base interactions energy: -510.973 where: short stacking energy: -203.253 Base-Backbone interact. energy: -0.342 local terms energy: -190.437798 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -67.238 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -675.327859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.327859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.768971 (E_RNA) where: Base-Base interactions energy: -476.988 where: short stacking energy: -177.809 Base-Backbone interact. energy: -0.379 local terms energy: -198.401093 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -788.805026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.805026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.247040 (E_RNA) where: Base-Base interactions energy: -560.686 where: short stacking energy: -217.652 Base-Backbone interact. energy: -1.164 local terms energy: -227.397169 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -68.408 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -785.927153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.927153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.031305 (E_RNA) where: Base-Base interactions energy: -557.722 where: short stacking energy: -235.947 Base-Backbone interact. energy: -0.147 local terms energy: -228.161948 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: 0.104 (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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -764.728744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.728744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.140634 (E_RNA) where: Base-Base interactions energy: -553.211 where: short stacking energy: -217.492 Base-Backbone interact. energy: -1.482 local terms energy: -210.447255 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -64.427 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -738.949774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.949774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.685634 (E_RNA) where: Base-Base interactions energy: -513.690 where: short stacking energy: -214.668 Base-Backbone interact. energy: 0.233 local terms energy: -226.228513 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -65.173 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: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -735.033218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.033218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.177272 (E_RNA) where: Base-Base interactions energy: -514.228 where: short stacking energy: -204.300 Base-Backbone interact. energy: -0.698 local terms energy: -220.250729 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -708.244142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.244142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.874490 (E_RNA) where: Base-Base interactions energy: -508.239 where: short stacking energy: -201.874 Base-Backbone interact. energy: -1.265 local terms energy: -199.370652 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -56.203 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -708.038878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.038878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.628234 (E_RNA) where: Base-Base interactions energy: -505.986 where: short stacking energy: -199.486 Base-Backbone interact. energy: -0.221 local terms energy: -202.420767 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -56.983 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -666.032049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.032049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.524544 (E_RNA) where: Base-Base interactions energy: -484.193 where: short stacking energy: -194.209 Base-Backbone interact. energy: -0.480 local terms energy: -181.852154 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -679.638731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.638731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.150246 (E_RNA) where: Base-Base interactions energy: -488.871 where: short stacking energy: -199.838 Base-Backbone interact. energy: -1.226 local terms energy: -190.052658 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -661.859878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.859878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.484515 (E_RNA) where: Base-Base interactions energy: -474.584 where: short stacking energy: -189.947 Base-Backbone interact. energy: -0.166 local terms energy: -187.734862 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -804.698522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.698522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.142573 (E_RNA) where: Base-Base interactions energy: -568.775 where: short stacking energy: -231.733 Base-Backbone interact. energy: -0.058 local terms energy: -236.309499 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -784.315844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.315844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.444634 (E_RNA) where: Base-Base interactions energy: -548.308 where: short stacking energy: -232.684 Base-Backbone interact. energy: -0.332 local terms energy: -236.804439 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -67.930 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -758.911813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.911813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.182166 (E_RNA) where: Base-Base interactions energy: -533.293 where: short stacking energy: -211.540 Base-Backbone interact. energy: -1.075 local terms energy: -224.814117 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -62.781 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -747.832194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.832194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.461647 (E_RNA) where: Base-Base interactions energy: -534.942 where: short stacking energy: -219.321 Base-Backbone interact. energy: -0.789 local terms energy: -212.730435 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -61.608 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -720.842893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.842893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.250242 (E_RNA) where: Base-Base interactions energy: -519.717 where: short stacking energy: -199.189 Base-Backbone interact. energy: -0.363 local terms energy: -201.169927 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -715.721320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.721320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.496084 (E_RNA) where: Base-Base interactions energy: -509.400 where: short stacking energy: -204.466 Base-Backbone interact. energy: -1.011 local terms energy: -206.085400 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -57.751 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -681.795023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.795023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.381997 (E_RNA) where: Base-Base interactions energy: -490.917 where: short stacking energy: -196.568 Base-Backbone interact. energy: -0.436 local terms energy: -191.029232 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -679.107538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.107538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.470831 (E_RNA) where: Base-Base interactions energy: -491.222 where: short stacking energy: -193.074 Base-Backbone interact. energy: -0.706 local terms energy: -187.543550 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -53.902 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -669.012281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.012281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.312539 (E_RNA) where: Base-Base interactions energy: -485.991 where: short stacking energy: -191.299 Base-Backbone interact. energy: -0.181 local terms energy: -184.140176 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -61.379 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -660.583143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.583143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.040911 (E_RNA) where: Base-Base interactions energy: -482.967 where: short stacking energy: -197.373 Base-Backbone interact. energy: -0.374 local terms energy: -177.699698 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -789.951125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.951125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.233582 (E_RNA) where: Base-Base interactions energy: -557.235 where: short stacking energy: -233.695 Base-Backbone interact. energy: -0.593 local terms energy: -232.405041 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -69.283 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -775.167322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.167322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.420831 (E_RNA) where: Base-Base interactions energy: -535.022 where: short stacking energy: -217.398 Base-Backbone interact. energy: -0.509 local terms energy: -239.889301 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -68.934 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -742.589747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.589747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.939654 (E_RNA) where: Base-Base interactions energy: -522.071 where: short stacking energy: -214.935 Base-Backbone interact. energy: -1.099 local terms energy: -219.769523 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -58.861 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -723.292821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.292821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.662600 (E_RNA) where: Base-Base interactions energy: -505.053 where: short stacking energy: -198.573 Base-Backbone interact. energy: 1.737 local terms energy: -220.346160 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -59.029 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -749.602992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.602992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.170264 (E_RNA) where: Base-Base interactions energy: -530.162 where: short stacking energy: -222.297 Base-Backbone interact. energy: -2.460 local terms energy: -217.548530 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -61.698 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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -728.727931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.727931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.001293 (E_RNA) where: Base-Base interactions energy: -520.433 where: short stacking energy: -211.282 Base-Backbone interact. energy: -0.686 local terms energy: -207.883014 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -67.244 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -713.980337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.980337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.258903 (E_RNA) where: Base-Base interactions energy: -499.105 where: short stacking energy: -202.649 Base-Backbone interact. energy: -0.252 local terms energy: -215.901794 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -63.259 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: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -690.621831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.621831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.505640 (E_RNA) where: Base-Base interactions energy: -487.012 where: short stacking energy: -190.080 Base-Backbone interact. energy: -0.760 local terms energy: -203.732918 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -57.547 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -678.117089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.117089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.813419 (E_RNA) where: Base-Base interactions energy: -477.116 where: short stacking energy: -193.819 Base-Backbone interact. energy: -0.326 local terms energy: -201.371058 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -660.265126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.265126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.867561 (E_RNA) where: Base-Base interactions energy: -474.611 where: short stacking energy: -188.344 Base-Backbone interact. energy: 1.046 local terms energy: -187.302113 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -803.519809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.519809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.668529 (E_RNA) where: Base-Base interactions energy: -578.215 where: short stacking energy: -230.537 Base-Backbone interact. energy: 1.074 local terms energy: -226.527701 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: 0.149 (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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -773.324436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.324436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.717949 (E_RNA) where: Base-Base interactions energy: -549.413 where: short stacking energy: -220.768 Base-Backbone interact. energy: -0.257 local terms energy: -224.047521 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -67.520 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -756.410349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.410349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.623975 (E_RNA) where: Base-Base interactions energy: -538.537 where: short stacking energy: -202.347 Base-Backbone interact. energy: 1.011 local terms energy: -219.097780 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -747.504856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.504856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.278064 (E_RNA) where: Base-Base interactions energy: -524.891 where: short stacking energy: -219.109 Base-Backbone interact. energy: -0.389 local terms energy: -222.998083 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -66.172 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -724.314796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.314796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.586593 (E_RNA) where: Base-Base interactions energy: -502.543 where: short stacking energy: -207.992 Base-Backbone interact. energy: -0.756 local terms energy: -221.287360 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -62.131 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -701.649207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.649207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.314887 (E_RNA) where: Base-Base interactions energy: -506.777 where: short stacking energy: -211.152 Base-Backbone interact. energy: -0.276 local terms energy: -195.262014 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -701.905315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.905315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.193948 (E_RNA) where: Base-Base interactions energy: -514.174 where: short stacking energy: -199.147 Base-Backbone interact. energy: -0.286 local terms energy: -187.733832 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -60.269 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -680.080926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.080926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.764563 (E_RNA) where: Base-Base interactions energy: -485.963 where: short stacking energy: -191.892 Base-Backbone interact. energy: 0.479 local terms energy: -195.281166 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -61.974 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -672.522510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.522510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.763999 (E_RNA) where: Base-Base interactions energy: -481.329 where: short stacking energy: -193.084 Base-Backbone interact. energy: -0.970 local terms energy: -190.464769 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -56.659 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -652.842912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.842912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.923997 (E_RNA) where: Base-Base interactions energy: -464.873 where: short stacking energy: -185.364 Base-Backbone interact. energy: -0.245 local terms energy: -188.805822 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -791.958561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.958561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.181310 (E_RNA) where: Base-Base interactions energy: -547.689 where: short stacking energy: -234.668 Base-Backbone interact. energy: -0.435 local terms energy: -244.056491 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -71.535 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -788.482434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.482434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.139795 (E_RNA) where: Base-Base interactions energy: -560.654 where: short stacking energy: -219.158 Base-Backbone interact. energy: -0.585 local terms energy: -227.900716 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -750.595372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.595372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.907404 (E_RNA) where: Base-Base interactions energy: -529.956 where: short stacking energy: -216.307 Base-Backbone interact. energy: -1.318 local terms energy: -219.633696 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -62.353 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -754.235031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.235031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.966695 (E_RNA) where: Base-Base interactions energy: -537.080 where: short stacking energy: -226.556 Base-Backbone interact. energy: -0.094 local terms energy: -217.792363 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -742.570491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.570491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.074192 (E_RNA) where: Base-Base interactions energy: -538.051 where: short stacking energy: -214.473 Base-Backbone interact. energy: -0.772 local terms energy: -204.251168 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -719.508992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.508992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.696288 (E_RNA) where: Base-Base interactions energy: -515.552 where: short stacking energy: -204.271 Base-Backbone interact. energy: -0.389 local terms energy: -203.754988 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -61.756 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -700.178270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.178270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.488170 (E_RNA) where: Base-Base interactions energy: -490.378 where: short stacking energy: -193.788 Base-Backbone interact. energy: -0.219 local terms energy: -210.891018 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -60.995 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -710.668422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.668422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.033988 (E_RNA) where: Base-Base interactions energy: -510.474 where: short stacking energy: -203.821 Base-Backbone interact. energy: -1.132 local terms energy: -199.427520 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -60.078 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -662.593622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.593622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.014092 (E_RNA) where: Base-Base interactions energy: -482.827 where: short stacking energy: -194.458 Base-Backbone interact. energy: -0.145 local terms energy: -180.041695 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -659.774401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.774401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.118780 (E_RNA) where: Base-Base interactions energy: -473.529 where: short stacking energy: -180.067 Base-Backbone interact. energy: 1.164 local terms energy: -187.753110 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -793.671442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.671442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.208191 (E_RNA) where: Base-Base interactions energy: -550.448 where: short stacking energy: -240.215 Base-Backbone interact. energy: -0.538 local terms energy: -243.222019 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -71.031 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -773.528979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.528979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.645980 (E_RNA) where: Base-Base interactions energy: -553.716 where: short stacking energy: -227.699 Base-Backbone interact. energy: -0.697 local terms energy: -219.232145 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -63.172 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -753.582015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.582015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.895051 (E_RNA) where: Base-Base interactions energy: -532.266 where: short stacking energy: -212.329 Base-Backbone interact. energy: -0.198 local terms energy: -221.430753 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -63.229 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -732.718096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.718096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.091516 (E_RNA) where: Base-Base interactions energy: -519.022 where: short stacking energy: -213.708 Base-Backbone interact. energy: -1.988 local terms energy: -212.080801 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -724.572657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.572657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.114758 (E_RNA) where: Base-Base interactions energy: -521.579 where: short stacking energy: -201.400 Base-Backbone interact. energy: 0.035 local terms energy: -203.571339 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -715.838463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.838463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.067950 (E_RNA) where: Base-Base interactions energy: -510.286 where: short stacking energy: -200.720 Base-Backbone interact. energy: -0.087 local terms energy: -205.695418 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -710.671014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.671014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.566847 (E_RNA) where: Base-Base interactions energy: -502.720 where: short stacking energy: -214.566 Base-Backbone interact. energy: -0.593 local terms energy: -208.254214 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -678.506269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.506269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.535739 (E_RNA) where: Base-Base interactions energy: -476.889 where: short stacking energy: -187.980 Base-Backbone interact. energy: -0.044 local terms energy: -202.602209 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -680.772090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.772090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.285405 (E_RNA) where: Base-Base interactions energy: -490.243 where: short stacking energy: -188.823 Base-Backbone interact. energy: -0.852 local terms energy: -190.190273 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -659.363277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.363277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.811245 (E_RNA) where: Base-Base interactions energy: -473.490 where: short stacking energy: -186.591 Base-Backbone interact. energy: -0.299 local terms energy: -186.022811 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -794.472672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.472672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.726866 (E_RNA) where: Base-Base interactions energy: -557.121 where: short stacking energy: -233.146 Base-Backbone interact. energy: -0.580 local terms energy: -237.026773 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -72.146 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -778.414882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.414882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.890855 (E_RNA) where: Base-Base interactions energy: -558.543 where: short stacking energy: -226.131 Base-Backbone interact. energy: -1.318 local terms energy: -219.029916 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -64.175 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -751.000906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.000906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.613677 (E_RNA) where: Base-Base interactions energy: -524.311 where: short stacking energy: -214.244 Base-Backbone interact. energy: -1.422 local terms energy: -225.880984 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -63.247 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -739.507962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.507962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.725084 (E_RNA) where: Base-Base interactions energy: -524.704 where: short stacking energy: -207.922 Base-Backbone interact. energy: -0.135 local terms energy: -214.885695 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 0.217 (S_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: 54 Temperature: 1.100000 Total energy: -729.415105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.415105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.812769 (E_RNA) where: Base-Base interactions energy: -529.405 where: short stacking energy: -206.721 Base-Backbone interact. energy: -0.505 local terms energy: -199.903073 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -731.053392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.053392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.422846 (E_RNA) where: Base-Base interactions energy: -517.480 where: short stacking energy: -206.197 Base-Backbone interact. energy: -0.860 local terms energy: -213.082233 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -722.203505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.203505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.145501 (E_RNA) where: Base-Base interactions energy: -518.452 where: short stacking energy: -226.106 Base-Backbone interact. energy: -0.220 local terms energy: -204.474083 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -690.085304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.085304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.831762 (E_RNA) where: Base-Base interactions energy: -505.203 where: short stacking energy: -199.032 Base-Backbone interact. energy: -0.261 local terms energy: -185.368662 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -56.565 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -686.743496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.743496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.327136 (E_RNA) where: Base-Base interactions energy: -488.763 where: short stacking energy: -194.076 Base-Backbone interact. energy: -1.154 local terms energy: -197.410000 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -58.186 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -661.163441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.163441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.436484 (E_RNA) where: Base-Base interactions energy: -481.244 where: short stacking energy: -191.259 Base-Backbone interact. energy: 1.258 local terms energy: -182.451040 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -52.053 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: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -785.961129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.961129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.414971 (E_RNA) where: Base-Base interactions energy: -550.854 where: short stacking energy: -230.863 Base-Backbone interact. energy: -0.937 local terms energy: -234.624357 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -67.471 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -771.180132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.180132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.405770 (E_RNA) where: Base-Base interactions energy: -549.423 where: short stacking energy: -225.155 Base-Backbone interact. energy: -0.373 local terms energy: -221.610047 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -66.769 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -750.702064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.702064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.028480 (E_RNA) where: Base-Base interactions energy: -516.152 where: short stacking energy: -205.595 Base-Backbone interact. energy: -1.249 local terms energy: -233.627330 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -63.293 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -745.435032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.435032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.813547 (E_RNA) where: Base-Base interactions energy: -529.754 where: short stacking energy: -210.321 Base-Backbone interact. energy: -0.303 local terms energy: -215.756177 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -60.108 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -728.163042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.163042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.700272 (E_RNA) where: Base-Base interactions energy: -525.457 where: short stacking energy: -208.827 Base-Backbone interact. energy: -2.174 local terms energy: -201.068760 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -60.986 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -719.254892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.254892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.499902 (E_RNA) where: Base-Base interactions energy: -520.466 where: short stacking energy: -201.278 Base-Backbone interact. energy: -0.072 local terms energy: -198.961633 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -56.976 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -712.693958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.693958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.221675 (E_RNA) where: Base-Base interactions energy: -520.577 where: short stacking energy: -217.202 Base-Backbone interact. energy: -0.602 local terms energy: -192.042172 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -688.003341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.003341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.292821 (E_RNA) where: Base-Base interactions energy: -486.579 where: short stacking energy: -193.208 Base-Backbone interact. energy: -0.284 local terms energy: -201.429377 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -57.695 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -667.825283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.825283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.971446 (E_RNA) where: Base-Base interactions energy: -464.867 where: short stacking energy: -178.697 Base-Backbone interact. energy: -0.563 local terms energy: -203.542042 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -55.730 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: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -672.948998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.948998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.914605 (E_RNA) where: Base-Base interactions energy: -500.782 where: short stacking energy: -208.468 Base-Backbone interact. energy: 0.981 local terms energy: -174.113966 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -57.765 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -798.388145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.388145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.614512 (E_RNA) where: Base-Base interactions energy: -562.704 where: short stacking energy: -238.444 Base-Backbone interact. energy: -0.525 local terms energy: -235.385907 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -70.435 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -770.877954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.877954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.355347 (E_RNA) where: Base-Base interactions energy: -541.602 where: short stacking energy: -225.412 Base-Backbone interact. energy: -0.556 local terms energy: -229.197116 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -70.447 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -745.922809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.922809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.494863 (E_RNA) where: Base-Base interactions energy: -529.255 where: short stacking energy: -204.073 Base-Backbone interact. energy: -2.470 local terms energy: -214.769292 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -735.910204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.910204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.244242 (E_RNA) where: Base-Base interactions energy: -535.095 where: short stacking energy: -208.040 Base-Backbone interact. energy: 0.586 local terms energy: -201.735731 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -725.079193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.079193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.379327 (E_RNA) where: Base-Base interactions energy: -513.189 where: short stacking energy: -204.084 Base-Backbone interact. energy: 1.446 local terms energy: -213.636215 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -726.414420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.414420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.943682 (E_RNA) where: Base-Base interactions energy: -521.288 where: short stacking energy: -212.780 Base-Backbone interact. energy: -0.196 local terms energy: -205.459525 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -68.756 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -690.579780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.579780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.386481 (E_RNA) where: Base-Base interactions energy: -498.432 where: short stacking energy: -199.801 Base-Backbone interact. energy: 2.915 local terms energy: -195.869026 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -61.103 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -696.044781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.044781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.321676 (E_RNA) where: Base-Base interactions energy: -493.298 where: short stacking energy: -196.660 Base-Backbone interact. energy: -0.257 local terms energy: -203.767489 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -686.295862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.295862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.317325 (E_RNA) where: Base-Base interactions energy: -489.056 where: short stacking energy: -191.857 Base-Backbone interact. energy: -1.194 local terms energy: -197.067803 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -682.455331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.455331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.685628 (E_RNA) where: Base-Base interactions energy: -493.759 where: short stacking energy: -192.681 Base-Backbone interact. energy: -1.446 local terms energy: -187.480321 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -787.506003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.506003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.205311 (E_RNA) where: Base-Base interactions energy: -545.318 where: short stacking energy: -226.200 Base-Backbone interact. energy: -0.429 local terms energy: -242.458241 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -68.503 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -756.667252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.667252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.322760 (E_RNA) where: Base-Base interactions energy: -523.709 where: short stacking energy: -213.550 Base-Backbone interact. energy: -0.637 local terms energy: -232.977199 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -755.168969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.168969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.244166 (E_RNA) where: Base-Base interactions energy: -533.984 where: short stacking energy: -222.751 Base-Backbone interact. energy: -0.886 local terms energy: -220.374365 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -68.368 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -742.503341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.503341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.771922 (E_RNA) where: Base-Base interactions energy: -531.136 where: short stacking energy: -213.858 Base-Backbone interact. energy: -0.918 local terms energy: -210.718396 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -723.708664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.708664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.036670 (E_RNA) where: Base-Base interactions energy: -514.494 where: short stacking energy: -209.260 Base-Backbone interact. energy: -0.786 local terms energy: -208.757141 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -62.837 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -714.756725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.756725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.345553 (E_RNA) where: Base-Base interactions energy: -505.068 where: short stacking energy: -208.605 Base-Backbone interact. energy: 1.790 local terms energy: -212.067777 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -64.643 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -720.956515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.956515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.005097 (E_RNA) where: Base-Base interactions energy: -528.163 where: short stacking energy: -204.247 Base-Backbone interact. energy: -1.402 local terms energy: -192.439884 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -684.553065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.553065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.231890 (E_RNA) where: Base-Base interactions energy: -483.146 where: short stacking energy: -185.070 Base-Backbone interact. energy: -1.178 local terms energy: -200.908210 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -675.231820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.231820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.586129 (E_RNA) where: Base-Base interactions energy: -486.328 where: short stacking energy: -196.720 Base-Backbone interact. energy: -1.330 local terms energy: -188.928226 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -667.152989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.152989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.723393 (E_RNA) where: Base-Base interactions energy: -466.287 where: short stacking energy: -187.034 Base-Backbone interact. energy: -0.570 local terms energy: -200.866847 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -58.706 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -788.066793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.066793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.451513 (E_RNA) where: Base-Base interactions energy: -546.791 where: short stacking energy: -234.890 Base-Backbone interact. energy: -0.047 local terms energy: -241.614143 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -69.892 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -762.495691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.495691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.674817 (E_RNA) where: Base-Base interactions energy: -536.661 where: short stacking energy: -217.725 Base-Backbone interact. energy: -0.013 local terms energy: -226.001138 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -63.186 Dist. restrs. and SS energy: 0.179 (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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -760.733414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.733414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.677738 (E_RNA) where: Base-Base interactions energy: -542.906 where: short stacking energy: -221.514 Base-Backbone interact. energy: 0.539 local terms energy: -219.310213 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -735.616044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.616044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.879327 (E_RNA) where: Base-Base interactions energy: -532.170 where: short stacking energy: -214.339 Base-Backbone interact. energy: -0.441 local terms energy: -203.268651 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -59.624 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -732.204914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.204914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.599328 (E_RNA) where: Base-Base interactions energy: -527.365 where: short stacking energy: -209.255 Base-Backbone interact. energy: -0.411 local terms energy: -204.823087 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -719.033834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.033834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.053572 (E_RNA) where: Base-Base interactions energy: -498.139 where: short stacking energy: -201.601 Base-Backbone interact. energy: -0.720 local terms energy: -221.194295 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -61.843 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -708.259422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.259422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.604970 (E_RNA) where: Base-Base interactions energy: -508.658 where: short stacking energy: -206.348 Base-Backbone interact. energy: -1.027 local terms energy: -198.919703 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -65.932 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -706.825490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.825490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.552932 (E_RNA) where: Base-Base interactions energy: -506.494 where: short stacking energy: -216.441 Base-Backbone interact. energy: -0.156 local terms energy: -200.903769 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -661.536730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.536730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.860519 (E_RNA) where: Base-Base interactions energy: -476.533 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.784 local terms energy: -184.543097 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -651.405212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.405212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.235739 (E_RNA) where: Base-Base interactions energy: -472.179 where: short stacking energy: -179.883 Base-Backbone interact. energy: -1.457 local terms energy: -178.600128 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -784.867696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.867696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.212541 (E_RNA) where: Base-Base interactions energy: -558.226 where: short stacking energy: -234.765 Base-Backbone interact. energy: -0.103 local terms energy: -226.883024 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -68.103 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -768.753020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.753020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.079072 (E_RNA) where: Base-Base interactions energy: -540.453 where: short stacking energy: -222.186 Base-Backbone interact. energy: 0.490 local terms energy: -229.116793 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -67.942 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -733.568429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.568429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.203959 (E_RNA) where: Base-Base interactions energy: -515.315 where: short stacking energy: -204.970 Base-Backbone interact. energy: -0.186 local terms energy: -218.702445 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -733.231723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.231723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.632040 (E_RNA) where: Base-Base interactions energy: -520.047 where: short stacking energy: -215.602 Base-Backbone interact. energy: -0.948 local terms energy: -212.637165 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -732.974995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.974995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.683788 (E_RNA) where: Base-Base interactions energy: -520.369 where: short stacking energy: -210.413 Base-Backbone interact. energy: -0.030 local terms energy: -213.284901 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -707.356602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.356602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.700599 (E_RNA) where: Base-Base interactions energy: -496.608 where: short stacking energy: -195.639 Base-Backbone interact. energy: -2.200 local terms energy: -209.892351 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -709.201282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.201282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.115076 (E_RNA) where: Base-Base interactions energy: -512.890 where: short stacking energy: -208.464 Base-Backbone interact. energy: -0.291 local terms energy: -196.933973 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -682.098126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.098126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.516217 (E_RNA) where: Base-Base interactions energy: -485.728 where: short stacking energy: -190.761 Base-Backbone interact. energy: 3.113 local terms energy: -199.901702 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -689.293672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.293672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.479240 (E_RNA) where: Base-Base interactions energy: -485.591 where: short stacking energy: -193.692 Base-Backbone interact. energy: -0.348 local terms energy: -203.540357 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -647.360885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.360885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.928852 (E_RNA) where: Base-Base interactions energy: -452.265 where: short stacking energy: -174.191 Base-Backbone interact. energy: -1.173 local terms energy: -194.491310 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -783.261769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.261769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.479153 (E_RNA) where: Base-Base interactions energy: -554.055 where: short stacking energy: -218.564 Base-Backbone interact. energy: -0.467 local terms energy: -228.957333 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -67.866 Dist. restrs. and SS energy: 0.217 (S_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: 60 Temperature: 0.950000 Total energy: -769.996449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.996449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.224180 (E_RNA) where: Base-Base interactions energy: -541.869 where: short stacking energy: -222.238 Base-Backbone interact. energy: -0.480 local terms energy: -227.875444 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -64.745 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -753.726670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.726670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.090899 (E_RNA) where: Base-Base interactions energy: -525.768 where: short stacking energy: -213.853 Base-Backbone interact. energy: -0.007 local terms energy: -228.315904 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -737.312076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.312076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.834472 (E_RNA) where: Base-Base interactions energy: -530.021 where: short stacking energy: -212.013 Base-Backbone interact. energy: 0.072 local terms energy: -207.885580 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -61.210 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -724.811113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.811113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.432014 (E_RNA) where: Base-Base interactions energy: -519.405 where: short stacking energy: -200.638 Base-Backbone interact. energy: -1.991 local terms energy: -204.035530 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -721.472418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.472418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.304788 (E_RNA) where: Base-Base interactions energy: -516.960 where: short stacking energy: -213.948 Base-Backbone interact. energy: -0.395 local terms energy: -204.949028 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -59.466 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -718.647517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.647517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.949192 (E_RNA) where: Base-Base interactions energy: -511.554 where: short stacking energy: -205.860 Base-Backbone interact. energy: -0.330 local terms energy: -207.065804 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -678.852739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.852739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.535019 (E_RNA) where: Base-Base interactions energy: -476.344 where: short stacking energy: -187.682 Base-Backbone interact. energy: -0.662 local terms energy: -202.528954 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -666.021835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.021835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.519569 (E_RNA) where: Base-Base interactions energy: -473.110 where: short stacking energy: -194.238 Base-Backbone interact. energy: -0.070 local terms energy: -193.339748 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -661.744726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.744726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.510124 (E_RNA) where: Base-Base interactions energy: -471.890 where: short stacking energy: -187.523 Base-Backbone interact. energy: -0.557 local terms energy: -190.063088 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -792.084582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.084582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.423718 (E_RNA) where: Base-Base interactions energy: -557.385 where: short stacking energy: -230.883 Base-Backbone interact. energy: -0.468 local terms energy: -234.571375 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -770.950516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.950516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.515447 (E_RNA) where: Base-Base interactions energy: -540.241 where: short stacking energy: -223.027 Base-Backbone interact. energy: -0.718 local terms energy: -230.557102 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -743.294576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.294576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.912948 (E_RNA) where: Base-Base interactions energy: -538.830 where: short stacking energy: -227.372 Base-Backbone interact. energy: -0.149 local terms energy: -204.933801 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -746.728542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.728542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.118289 (E_RNA) where: Base-Base interactions energy: -532.457 where: short stacking energy: -218.754 Base-Backbone interact. energy: 2.165 local terms energy: -216.826453 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -63.463 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -707.485382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.485382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.107501 (E_RNA) where: Base-Base interactions energy: -500.249 where: short stacking energy: -201.751 Base-Backbone interact. energy: -0.904 local terms energy: -206.954615 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -715.400819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.400819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.988061 (E_RNA) where: Base-Base interactions energy: -506.414 where: short stacking energy: -200.282 Base-Backbone interact. energy: -0.028 local terms energy: -209.546481 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -64.098 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -696.705911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.705911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.271226 (E_RNA) where: Base-Base interactions energy: -513.640 where: short stacking energy: -205.374 Base-Backbone interact. energy: -0.463 local terms energy: -183.168118 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -682.684927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.684927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.217845 (E_RNA) where: Base-Base interactions energy: -480.597 where: short stacking energy: -196.720 Base-Backbone interact. energy: -0.821 local terms energy: -201.799707 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -53.439 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -683.483499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.483499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.569283 (E_RNA) where: Base-Base interactions energy: -495.344 where: short stacking energy: -194.910 Base-Backbone interact. energy: -0.301 local terms energy: -188.924623 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -671.200509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.200509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.925763 (E_RNA) where: Base-Base interactions energy: -483.137 where: short stacking energy: -186.326 Base-Backbone interact. energy: 7.596 local terms energy: -196.384936 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -790.632576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.632576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.777654 (E_RNA) where: Base-Base interactions energy: -561.574 where: short stacking energy: -221.602 Base-Backbone interact. energy: 0.132 local terms energy: -229.335996 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -61.662 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -770.745542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.745542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.121434 (E_RNA) where: Base-Base interactions energy: -546.878 where: short stacking energy: -230.558 Base-Backbone interact. energy: -0.232 local terms energy: -224.011699 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -745.385176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.385176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.024091 (E_RNA) where: Base-Base interactions energy: -520.732 where: short stacking energy: -208.490 Base-Backbone interact. energy: -0.552 local terms energy: -224.739860 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -751.609812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.609812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.920744 (E_RNA) where: Base-Base interactions energy: -541.859 where: short stacking energy: -205.381 Base-Backbone interact. energy: -0.034 local terms energy: -210.028351 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -719.400744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.400744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.942175 (E_RNA) where: Base-Base interactions energy: -515.714 where: short stacking energy: -210.484 Base-Backbone interact. energy: 0.387 local terms energy: -204.614689 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -722.029978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.029978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.811043 (E_RNA) where: Base-Base interactions energy: -525.855 where: short stacking energy: -222.685 Base-Backbone interact. energy: -0.746 local terms energy: -196.209522 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -713.186388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.186388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.612610 (E_RNA) where: Base-Base interactions energy: -502.660 where: short stacking energy: -210.147 Base-Backbone interact. energy: -0.261 local terms energy: -210.692095 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -673.694597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.694597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.842071 (E_RNA) where: Base-Base interactions energy: -485.409 where: short stacking energy: -188.760 Base-Backbone interact. energy: -0.286 local terms energy: -188.147427 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -681.299757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.299757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.558969 (E_RNA) where: Base-Base interactions energy: -493.062 where: short stacking energy: -188.471 Base-Backbone interact. energy: 0.896 local terms energy: -189.393455 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -669.452417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.452417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.350181 (E_RNA) where: Base-Base interactions energy: -484.807 where: short stacking energy: -194.037 Base-Backbone interact. energy: -0.862 local terms energy: -184.680976 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -53.198 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: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -780.612745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.612745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.806178 (E_RNA) where: Base-Base interactions energy: -542.457 where: short stacking energy: -226.770 Base-Backbone interact. energy: -0.655 local terms energy: -237.694983 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -775.575421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.575421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.364715 (E_RNA) where: Base-Base interactions energy: -557.717 where: short stacking energy: -223.704 Base-Backbone interact. energy: -0.287 local terms energy: -218.361592 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -64.224 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -754.701534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.701534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.977928 (E_RNA) where: Base-Base interactions energy: -533.588 where: short stacking energy: -213.898 Base-Backbone interact. energy: -1.010 local terms energy: -220.379437 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -61.174 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -747.053570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.053570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.387849 (E_RNA) where: Base-Base interactions energy: -532.543 where: short stacking energy: -220.938 Base-Backbone interact. energy: -0.297 local terms energy: -214.547622 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -67.971 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -725.011563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.011563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.379811 (E_RNA) where: Base-Base interactions energy: -504.673 where: short stacking energy: -210.129 Base-Backbone interact. energy: -0.602 local terms energy: -220.105425 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -57.263 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -728.592309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.592309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.947628 (E_RNA) where: Base-Base interactions energy: -510.676 where: short stacking energy: -206.257 Base-Backbone interact. energy: 0.323 local terms energy: -218.593845 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -59.832 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -695.553286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.553286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.809092 (E_RNA) where: Base-Base interactions energy: -503.135 where: short stacking energy: -201.368 Base-Backbone interact. energy: -0.374 local terms energy: -192.299828 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 0.256 (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: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -692.908798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.908798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.884641 (E_RNA) where: Base-Base interactions energy: -497.801 where: short stacking energy: -198.771 Base-Backbone interact. energy: -1.294 local terms energy: -194.790152 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -666.562820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.562820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.746614 (E_RNA) where: Base-Base interactions energy: -487.819 where: short stacking energy: -195.911 Base-Backbone interact. energy: -0.113 local terms energy: -178.814839 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -56.483 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -666.530452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.530452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.132766 (E_RNA) where: Base-Base interactions energy: -490.946 where: short stacking energy: -200.755 Base-Backbone interact. energy: -0.898 local terms energy: -175.288459 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -790.839672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.839672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.003877 (E_RNA) where: Base-Base interactions energy: -560.366 where: short stacking energy: -240.599 Base-Backbone interact. energy: 1.485 local terms energy: -232.122426 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -775.884295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.884295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.146497 (E_RNA) where: Base-Base interactions energy: -546.025 where: short stacking energy: -224.592 Base-Backbone interact. energy: -0.663 local terms energy: -229.458631 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -67.855 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -761.007876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.007876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.328412 (E_RNA) where: Base-Base interactions energy: -557.766 where: short stacking energy: -216.455 Base-Backbone interact. energy: -0.135 local terms energy: -203.427299 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -734.605418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.605418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.101767 (E_RNA) where: Base-Base interactions energy: -529.231 where: short stacking energy: -212.214 Base-Backbone interact. energy: 0.871 local terms energy: -206.741615 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -57.350 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -727.350081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.350081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.909714 (E_RNA) where: Base-Base interactions energy: -513.594 where: short stacking energy: -199.056 Base-Backbone interact. energy: -2.032 local terms energy: -212.283549 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -714.463102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.463102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.847267 (E_RNA) where: Base-Base interactions energy: -512.839 where: short stacking energy: -203.279 Base-Backbone interact. energy: 1.436 local terms energy: -203.444309 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -707.046003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.046003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.487928 (E_RNA) where: Base-Base interactions energy: -503.016 where: short stacking energy: -205.387 Base-Backbone interact. energy: 0.732 local terms energy: -205.203358 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -61.768 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -674.959847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.959847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.304223 (E_RNA) where: Base-Base interactions energy: -476.945 where: short stacking energy: -190.091 Base-Backbone interact. energy: 0.386 local terms energy: -198.744567 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -666.565571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.565571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.445185 (E_RNA) where: Base-Base interactions energy: -489.693 where: short stacking energy: -199.505 Base-Backbone interact. energy: -0.981 local terms energy: -176.770990 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -58.432 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -656.295629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.295629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.608951 (E_RNA) where: Base-Base interactions energy: -468.724 where: short stacking energy: -185.596 Base-Backbone interact. energy: -0.483 local terms energy: -187.401928 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -55.009 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -784.436582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.436582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.008144 (E_RNA) where: Base-Base interactions energy: -561.555 where: short stacking energy: -224.067 Base-Backbone interact. energy: -0.424 local terms energy: -223.029488 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -776.787661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.787661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.157466 (E_RNA) where: Base-Base interactions energy: -538.386 where: short stacking energy: -211.047 Base-Backbone interact. energy: -0.219 local terms energy: -238.552750 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -769.204012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.204012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.412776 (E_RNA) where: Base-Base interactions energy: -534.418 where: short stacking energy: -213.745 Base-Backbone interact. energy: -0.144 local terms energy: -234.850795 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -66.151 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -748.131593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.131593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.510275 (E_RNA) where: Base-Base interactions energy: -537.077 where: short stacking energy: -224.213 Base-Backbone interact. energy: -1.402 local terms energy: -210.031414 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -66.706 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -725.411131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.411131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.554570 (E_RNA) where: Base-Base interactions energy: -510.506 where: short stacking energy: -204.598 Base-Backbone interact. energy: -1.605 local terms energy: -213.443119 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -61.527 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -706.242874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.242874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.776127 (E_RNA) where: Base-Base interactions energy: -501.525 where: short stacking energy: -202.240 Base-Backbone interact. energy: -0.746 local terms energy: -204.505015 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -60.477 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -699.480499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.480499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.292571 (E_RNA) where: Base-Base interactions energy: -499.813 where: short stacking energy: -193.776 Base-Backbone interact. energy: -0.977 local terms energy: -199.502156 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -687.579475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.579475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.916999 (E_RNA) where: Base-Base interactions energy: -504.870 where: short stacking energy: -196.281 Base-Backbone interact. energy: -0.749 local terms energy: -182.297537 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -671.141710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.141710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.897105 (E_RNA) where: Base-Base interactions energy: -492.076 where: short stacking energy: -191.466 Base-Backbone interact. energy: -0.382 local terms energy: -179.439172 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -657.852523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.852523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.187757 (E_RNA) where: Base-Base interactions energy: -477.678 where: short stacking energy: -185.654 Base-Backbone interact. energy: -0.877 local terms energy: -179.633423 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -782.009295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.009295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.247187 (E_RNA) where: Base-Base interactions energy: -556.164 where: short stacking energy: -226.818 Base-Backbone interact. energy: -0.511 local terms energy: -225.572122 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -777.953945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.953945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.304455 (E_RNA) where: Base-Base interactions energy: -550.347 where: short stacking energy: -221.575 Base-Backbone interact. energy: -0.829 local terms energy: -227.128901 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -63.798 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -760.955873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.955873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.065754 (E_RNA) where: Base-Base interactions energy: -535.509 where: short stacking energy: -213.356 Base-Backbone interact. energy: 0.333 local terms energy: -225.889589 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -62.838 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -732.048157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.048157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.326522 (E_RNA) where: Base-Base interactions energy: -531.454 where: short stacking energy: -212.320 Base-Backbone interact. energy: -0.124 local terms energy: -200.747985 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -742.357579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.357579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.886160 (E_RNA) where: Base-Base interactions energy: -523.191 where: short stacking energy: -211.567 Base-Backbone interact. energy: -1.148 local terms energy: -218.546531 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -63.317 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -725.435417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.435417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.566950 (E_RNA) where: Base-Base interactions energy: -536.942 where: short stacking energy: -216.422 Base-Backbone interact. energy: 0.315 local terms energy: -188.939257 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -62.586 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -696.956505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.956505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.594375 (E_RNA) where: Base-Base interactions energy: -497.740 where: short stacking energy: -193.964 Base-Backbone interact. energy: 0.010 local terms energy: -199.864241 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -694.471070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.471070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.655973 (E_RNA) where: Base-Base interactions energy: -499.924 where: short stacking energy: -192.229 Base-Backbone interact. energy: 0.120 local terms energy: -195.851841 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -56.586 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -685.566651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.566651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.425179 (E_RNA) where: Base-Base interactions energy: -490.687 where: short stacking energy: -203.620 Base-Backbone interact. energy: -0.187 local terms energy: -195.550375 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -58.381 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -661.722919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.722919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.740274 (E_RNA) where: Base-Base interactions energy: -470.439 where: short stacking energy: -184.912 Base-Backbone interact. energy: -0.059 local terms energy: -192.241923 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -796.548993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.548993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.714434 (E_RNA) where: Base-Base interactions energy: -566.787 where: short stacking energy: -233.400 Base-Backbone interact. energy: -0.382 local terms energy: -229.545420 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -65.157 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -783.631962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.631962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.033038 (E_RNA) where: Base-Base interactions energy: -559.793 where: short stacking energy: -228.512 Base-Backbone interact. energy: -0.447 local terms energy: -223.793533 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -763.982046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.982046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.220193 (E_RNA) where: Base-Base interactions energy: -546.461 where: short stacking energy: -229.623 Base-Backbone interact. energy: -0.631 local terms energy: -217.127784 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -737.559464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.559464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.902611 (E_RNA) where: Base-Base interactions energy: -529.283 where: short stacking energy: -220.850 Base-Backbone interact. energy: -0.200 local terms energy: -208.419556 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -58.144 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -731.701497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.701497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.528500 (E_RNA) where: Base-Base interactions energy: -510.321 where: short stacking energy: -202.435 Base-Backbone interact. energy: -0.067 local terms energy: -222.140723 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -710.835111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.835111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.087215 (E_RNA) where: Base-Base interactions energy: -512.234 where: short stacking energy: -206.505 Base-Backbone interact. energy: 1.059 local terms energy: -199.912141 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -59.889 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -725.098394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.098394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.814657 (E_RNA) where: Base-Base interactions energy: -512.180 where: short stacking energy: -206.338 Base-Backbone interact. energy: -0.808 local terms energy: -213.826871 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -65.633 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: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -686.093398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.093398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.482431 (E_RNA) where: Base-Base interactions energy: -497.972 where: short stacking energy: -201.840 Base-Backbone interact. energy: -0.730 local terms energy: -187.780389 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -61.118 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -674.129472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.129472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.206658 (E_RNA) where: Base-Base interactions energy: -476.320 where: short stacking energy: -196.240 Base-Backbone interact. energy: -0.066 local terms energy: -198.820635 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -59.354 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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -670.687672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.687672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.211590 (E_RNA) where: Base-Base interactions energy: -484.460 where: short stacking energy: -189.715 Base-Backbone interact. energy: -0.262 local terms energy: -186.489485 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -59.711 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -777.930096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.930096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.291187 (E_RNA) where: Base-Base interactions energy: -555.602 where: short stacking energy: -226.271 Base-Backbone interact. energy: -0.162 local terms energy: -222.526974 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -784.017274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.017274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.409027 (E_RNA) where: Base-Base interactions energy: -559.893 where: short stacking energy: -222.872 Base-Backbone interact. energy: -1.712 local terms energy: -222.803833 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -64.984 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -763.495877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.495877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.914591 (E_RNA) where: Base-Base interactions energy: -540.371 where: short stacking energy: -220.314 Base-Backbone interact. energy: -0.233 local terms energy: -223.310811 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -68.548 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -734.778830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.778830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.025450 (E_RNA) where: Base-Base interactions energy: -526.174 where: short stacking energy: -216.411 Base-Backbone interact. energy: -0.159 local terms energy: -208.692407 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -738.332361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.332361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.616163 (E_RNA) where: Base-Base interactions energy: -527.489 where: short stacking energy: -215.092 Base-Backbone interact. energy: -0.537 local terms energy: -210.589782 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -709.212846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.212846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.216163 (E_RNA) where: Base-Base interactions energy: -509.176 where: short stacking energy: -209.984 Base-Backbone interact. energy: -0.921 local terms energy: -200.119527 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -59.602 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -708.965251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.965251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.289836 (E_RNA) where: Base-Base interactions energy: -510.477 where: short stacking energy: -207.448 Base-Backbone interact. energy: -0.393 local terms energy: -198.419869 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -61.435 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -687.642650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.642650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.387736 (E_RNA) where: Base-Base interactions energy: -490.484 where: short stacking energy: -198.121 Base-Backbone interact. energy: -0.216 local terms energy: -197.687769 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -665.817054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.817054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.592625 (E_RNA) where: Base-Base interactions energy: -477.371 where: short stacking energy: -189.273 Base-Backbone interact. energy: -0.181 local terms energy: -189.040381 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -61.762 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -643.513572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.513572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.698812 (E_RNA) where: Base-Base interactions energy: -458.125 where: short stacking energy: -174.186 Base-Backbone interact. energy: -0.122 local terms energy: -186.452255 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -54.539 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -802.670829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.670829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.914530 (E_RNA) where: Base-Base interactions energy: -565.698 where: short stacking energy: -234.750 Base-Backbone interact. energy: -0.120 local terms energy: -237.096566 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -67.467 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -780.740922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.740922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.233889 (E_RNA) where: Base-Base interactions energy: -556.800 where: short stacking energy: -220.226 Base-Backbone interact. energy: -0.712 local terms energy: -223.721954 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -759.343848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.343848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.788696 (E_RNA) where: Base-Base interactions energy: -533.447 where: short stacking energy: -223.317 Base-Backbone interact. energy: -1.490 local terms energy: -224.852458 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -67.555 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -734.375295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.375295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.061070 (E_RNA) where: Base-Base interactions energy: -530.788 where: short stacking energy: -206.512 Base-Backbone interact. energy: -0.840 local terms energy: -203.432689 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -717.913371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.913371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.389741 (E_RNA) where: Base-Base interactions energy: -511.205 where: short stacking energy: -202.396 Base-Backbone interact. energy: -0.456 local terms energy: -206.728738 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -58.988 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -707.657592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.657592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.157017 (E_RNA) where: Base-Base interactions energy: -511.271 where: short stacking energy: -198.447 Base-Backbone interact. energy: -0.757 local terms energy: -196.128477 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -709.403220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.403220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.796158 (E_RNA) where: Base-Base interactions energy: -517.363 where: short stacking energy: -201.372 Base-Backbone interact. energy: -0.138 local terms energy: -192.295008 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -698.177989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.177989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.203291 (E_RNA) where: Base-Base interactions energy: -483.242 where: short stacking energy: -195.174 Base-Backbone interact. energy: 0.048 local terms energy: -216.009702 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -670.070511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.070511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.522729 (E_RNA) where: Base-Base interactions energy: -492.239 where: short stacking energy: -194.189 Base-Backbone interact. energy: -0.718 local terms energy: -177.565683 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -60.469 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -652.840309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.840309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.262616 (E_RNA) where: Base-Base interactions energy: -486.058 where: short stacking energy: -190.370 Base-Backbone interact. energy: -0.271 local terms energy: -166.933543 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -793.039201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.039201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.492519 (E_RNA) where: Base-Base interactions energy: -561.345 where: short stacking energy: -227.922 Base-Backbone interact. energy: -0.529 local terms energy: -231.617685 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -772.871631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.871631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.265039 (E_RNA) where: Base-Base interactions energy: -542.081 where: short stacking energy: -221.262 Base-Backbone interact. energy: 2.947 local terms energy: -234.131556 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -68.240 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -750.283068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.283068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.297683 (E_RNA) where: Base-Base interactions energy: -530.943 where: short stacking energy: -218.720 Base-Backbone interact. energy: -0.328 local terms energy: -219.026692 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: 0.015 (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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -743.220707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.220707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.335380 (E_RNA) where: Base-Base interactions energy: -522.558 where: short stacking energy: -209.332 Base-Backbone interact. energy: -0.628 local terms energy: -220.149203 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -717.239797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.239797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.525431 (E_RNA) where: Base-Base interactions energy: -510.228 where: short stacking energy: -202.287 Base-Backbone interact. energy: -0.226 local terms energy: -207.071070 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -713.066189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.066189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.339413 (E_RNA) where: Base-Base interactions energy: -511.490 where: short stacking energy: -205.234 Base-Backbone interact. energy: -0.570 local terms energy: -201.279822 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -699.850141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.850141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.507858 (E_RNA) where: Base-Base interactions energy: -502.116 where: short stacking energy: -200.703 Base-Backbone interact. energy: -0.860 local terms energy: -197.531501 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -697.151911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.151911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.017839 (E_RNA) where: Base-Base interactions energy: -503.333 where: short stacking energy: -204.647 Base-Backbone interact. energy: -0.394 local terms energy: -194.290185 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -60.005 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -673.342604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.342604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.907096 (E_RNA) where: Base-Base interactions energy: -491.971 where: short stacking energy: -204.015 Base-Backbone interact. energy: -0.471 local terms energy: -181.464915 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -55.887 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -650.553950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.553950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.329798 (E_RNA) where: Base-Base interactions energy: -467.910 where: short stacking energy: -183.769 Base-Backbone interact. energy: -1.149 local terms energy: -182.270657 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -791.808655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.808655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.996613 (E_RNA) where: Base-Base interactions energy: -565.429 where: short stacking energy: -227.397 Base-Backbone interact. energy: -1.244 local terms energy: -225.324284 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -66.631 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -784.117409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.117409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.424947 (E_RNA) where: Base-Base interactions energy: -552.346 where: short stacking energy: -234.769 Base-Backbone interact. energy: -0.102 local terms energy: -231.976713 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -751.443719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.443719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.706149 (E_RNA) where: Base-Base interactions energy: -538.721 where: short stacking energy: -217.536 Base-Backbone interact. energy: 0.884 local terms energy: -213.868655 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -759.034030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.034030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.863493 (E_RNA) where: Base-Base interactions energy: -524.223 where: short stacking energy: -225.297 Base-Backbone interact. energy: -1.728 local terms energy: -233.912574 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -71.718 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -723.458940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.458940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.176831 (E_RNA) where: Base-Base interactions energy: -511.100 where: short stacking energy: -208.160 Base-Backbone interact. energy: -0.257 local terms energy: -212.819906 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -720.210914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.210914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.970578 (E_RNA) where: Base-Base interactions energy: -500.122 where: short stacking energy: -198.514 Base-Backbone interact. energy: -0.269 local terms energy: -220.579955 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -62.933 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -708.599052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.599052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.137696 (E_RNA) where: Base-Base interactions energy: -514.904 where: short stacking energy: -207.485 Base-Backbone interact. energy: -0.370 local terms energy: -193.863800 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -679.280754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.280754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.619028 (E_RNA) where: Base-Base interactions energy: -495.520 where: short stacking energy: -197.595 Base-Backbone interact. energy: -0.332 local terms energy: -183.766614 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -674.470302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.470302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.010878 (E_RNA) where: Base-Base interactions energy: -482.223 where: short stacking energy: -189.516 Base-Backbone interact. energy: -1.980 local terms energy: -190.808093 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -666.005113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.005113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.445755 (E_RNA) where: Base-Base interactions energy: -481.640 where: short stacking energy: -194.007 Base-Backbone interact. energy: 0.513 local terms energy: -188.318734 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -53.656 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: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -782.604504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.604504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.657024 (E_RNA) where: Base-Base interactions energy: -549.126 where: short stacking energy: -227.414 Base-Backbone interact. energy: -0.272 local terms energy: -233.258827 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -782.206411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.206411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.794817 (E_RNA) where: Base-Base interactions energy: -549.083 where: short stacking energy: -220.871 Base-Backbone interact. energy: -0.658 local terms energy: -233.054489 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -68.645 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -752.271931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.271931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.552772 (E_RNA) where: Base-Base interactions energy: -530.618 where: short stacking energy: -220.675 Base-Backbone interact. energy: -0.163 local terms energy: -221.771818 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -745.362186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.362186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.646557 (E_RNA) where: Base-Base interactions energy: -515.321 where: short stacking energy: -215.127 Base-Backbone interact. energy: -0.276 local terms energy: -230.049252 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -718.782216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.782216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.279138 (E_RNA) where: Base-Base interactions energy: -511.035 where: short stacking energy: -205.096 Base-Backbone interact. energy: -0.430 local terms energy: -207.813848 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -708.100448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.100448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.866855 (E_RNA) where: Base-Base interactions energy: -512.259 where: short stacking energy: -210.607 Base-Backbone interact. energy: -0.441 local terms energy: -196.167522 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -701.501347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.501347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.779493 (E_RNA) where: Base-Base interactions energy: -504.141 where: short stacking energy: -209.728 Base-Backbone interact. energy: 0.293 local terms energy: -197.931047 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -678.623406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.623406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.825360 (E_RNA) where: Base-Base interactions energy: -484.177 where: short stacking energy: -192.628 Base-Backbone interact. energy: -1.259 local terms energy: -193.389774 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -668.389130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.389130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.961083 (E_RNA) where: Base-Base interactions energy: -482.058 where: short stacking energy: -198.328 Base-Backbone interact. energy: -0.184 local terms energy: -186.719526 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -660.312260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.312260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.899959 (E_RNA) where: Base-Base interactions energy: -481.992 where: short stacking energy: -197.627 Base-Backbone interact. energy: -0.440 local terms energy: -178.467806 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -777.259647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.259647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.430479 (E_RNA) where: Base-Base interactions energy: -549.312 where: short stacking energy: -216.654 Base-Backbone interact. energy: -0.083 local terms energy: -228.035440 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -58.175 Dist. restrs. and SS energy: 0.171 (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: 73 Temperature: 0.950000 Total energy: -761.774428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.774428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.923399 (E_RNA) where: Base-Base interactions energy: -541.491 where: short stacking energy: -219.981 Base-Backbone interact. energy: -1.290 local terms energy: -219.142392 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: 0.149 (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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -749.432558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.432558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.155051 (E_RNA) where: Base-Base interactions energy: -519.695 where: short stacking energy: -210.249 Base-Backbone interact. energy: -0.417 local terms energy: -230.042823 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -63.723 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -743.342283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.342283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.591934 (E_RNA) where: Base-Base interactions energy: -512.191 where: short stacking energy: -208.529 Base-Backbone interact. energy: -1.200 local terms energy: -232.201411 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -63.178 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: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -713.097438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.097438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.506113 (E_RNA) where: Base-Base interactions energy: -511.283 where: short stacking energy: -204.934 Base-Backbone interact. energy: -0.307 local terms energy: -201.916034 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -710.001653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.001653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.176020 (E_RNA) where: Base-Base interactions energy: -501.883 where: short stacking energy: -212.623 Base-Backbone interact. energy: -0.192 local terms energy: -208.100820 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -65.844 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -708.621733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.621733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.525886 (E_RNA) where: Base-Base interactions energy: -506.223 where: short stacking energy: -196.511 Base-Backbone interact. energy: 0.131 local terms energy: -203.433985 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -704.961825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.961825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.288473 (E_RNA) where: Base-Base interactions energy: -508.166 where: short stacking energy: -199.751 Base-Backbone interact. energy: -0.304 local terms energy: -196.818324 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -688.620475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.620475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.379369 (E_RNA) where: Base-Base interactions energy: -488.888 where: short stacking energy: -191.478 Base-Backbone interact. energy: -0.279 local terms energy: -200.211912 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -687.055836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.055836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.050495 (E_RNA) where: Base-Base interactions energy: -487.893 where: short stacking energy: -188.969 Base-Backbone interact. energy: -0.270 local terms energy: -199.887715 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -58.073 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: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -793.183113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.183113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.481976 (E_RNA) where: Base-Base interactions energy: -560.111 where: short stacking energy: -223.579 Base-Backbone interact. energy: 0.052 local terms energy: -233.423515 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -770.614607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.614607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.181216 (E_RNA) where: Base-Base interactions energy: -551.303 where: short stacking energy: -229.071 Base-Backbone interact. energy: -0.166 local terms energy: -219.712425 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -750.794999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.794999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.186009 (E_RNA) where: Base-Base interactions energy: -526.222 where: short stacking energy: -212.720 Base-Backbone interact. energy: -0.084 local terms energy: -224.880101 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -741.577230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.577230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.861999 (E_RNA) where: Base-Base interactions energy: -528.273 where: short stacking energy: -219.076 Base-Backbone interact. energy: -0.147 local terms energy: -213.441238 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -59.324 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -747.509433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.509433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.895078 (E_RNA) where: Base-Base interactions energy: -535.253 where: short stacking energy: -218.006 Base-Backbone interact. energy: 0.652 local terms energy: -213.294464 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -66.501 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -707.477267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.477267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.781036 (E_RNA) where: Base-Base interactions energy: -508.266 where: short stacking energy: -201.525 Base-Backbone interact. energy: -0.134 local terms energy: -199.381063 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -699.352529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.352529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.746514 (E_RNA) where: Base-Base interactions energy: -492.701 where: short stacking energy: -202.060 Base-Backbone interact. energy: -0.415 local terms energy: -206.631205 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -685.404136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.404136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.763518 (E_RNA) where: Base-Base interactions energy: -493.998 where: short stacking energy: -192.406 Base-Backbone interact. energy: 0.772 local terms energy: -192.537685 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -679.528208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.528208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.437478 (E_RNA) where: Base-Base interactions energy: -490.545 where: short stacking energy: -192.176 Base-Backbone interact. energy: -0.414 local terms energy: -189.478085 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -58.293 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -686.499728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.499728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.172009 (E_RNA) where: Base-Base interactions energy: -487.838 where: short stacking energy: -198.755 Base-Backbone interact. energy: -0.579 local terms energy: -198.755509 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -803.163386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.163386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.665625 (E_RNA) where: Base-Base interactions energy: -565.453 where: short stacking energy: -233.362 Base-Backbone interact. energy: -0.567 local terms energy: -237.645902 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -67.433 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -767.580945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.580945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.769514 (E_RNA) where: Base-Base interactions energy: -535.584 where: short stacking energy: -223.809 Base-Backbone interact. energy: -0.032 local terms energy: -232.154084 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -764.485784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.485784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.943279 (E_RNA) where: Base-Base interactions energy: -536.856 where: short stacking energy: -215.314 Base-Backbone interact. energy: -1.273 local terms energy: -226.814289 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -729.866103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.866103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.205541 (E_RNA) where: Base-Base interactions energy: -515.831 where: short stacking energy: -213.414 Base-Backbone interact. energy: -0.211 local terms energy: -214.163658 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -63.512 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -729.356570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.356570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.715347 (E_RNA) where: Base-Base interactions energy: -519.461 where: short stacking energy: -203.973 Base-Backbone interact. energy: -0.857 local terms energy: -209.397385 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -61.230 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -716.152976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.152976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.467527 (E_RNA) where: Base-Base interactions energy: -512.160 where: short stacking energy: -202.934 Base-Backbone interact. energy: -0.520 local terms energy: -203.788053 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -692.236212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.236212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.169671 (E_RNA) where: Base-Base interactions energy: -485.825 where: short stacking energy: -196.169 Base-Backbone interact. energy: 0.057 local terms energy: -207.402164 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -58.341 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -674.588389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.588389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.516613 (E_RNA) where: Base-Base interactions energy: -478.457 where: short stacking energy: -183.257 Base-Backbone interact. energy: -1.227 local terms energy: -195.832576 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -55.419 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -675.067807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.067807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.165800 (E_RNA) where: Base-Base interactions energy: -484.608 where: short stacking energy: -184.304 Base-Backbone interact. energy: -0.683 local terms energy: -190.874272 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -650.430595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.430595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.959097 (E_RNA) where: Base-Base interactions energy: -464.846 where: short stacking energy: -188.898 Base-Backbone interact. energy: -0.228 local terms energy: -185.885416 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -785.431433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.431433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.662837 (E_RNA) where: Base-Base interactions energy: -544.811 where: short stacking energy: -223.829 Base-Backbone interact. energy: -0.929 local terms energy: -239.922024 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: 0.231 (S_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: 76 Temperature: 0.950000 Total energy: -758.695713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.695713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.029104 (E_RNA) where: Base-Base interactions energy: -535.635 where: short stacking energy: -213.749 Base-Backbone interact. energy: -1.428 local terms energy: -221.965849 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -62.957 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -750.762001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.762001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.197472 (E_RNA) where: Base-Base interactions energy: -533.099 where: short stacking energy: -219.266 Base-Backbone interact. energy: -0.140 local terms energy: -217.959154 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -66.766 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -740.916436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.916436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.174044 (E_RNA) where: Base-Base interactions energy: -521.383 where: short stacking energy: -212.891 Base-Backbone interact. energy: -0.087 local terms energy: -219.704737 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -58.065 Dist. restrs. and SS energy: 0.258 (S_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: 76 Temperature: 1.100000 Total energy: -724.337880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.337880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.710836 (E_RNA) where: Base-Base interactions energy: -517.948 where: short stacking energy: -206.738 Base-Backbone interact. energy: 2.208 local terms energy: -208.971153 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -59.191 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -713.427093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.427093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.897225 (E_RNA) where: Base-Base interactions energy: -496.918 where: short stacking energy: -203.864 Base-Backbone interact. energy: -0.256 local terms energy: -216.722407 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -58.485 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -723.352327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.352327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.029547 (E_RNA) where: Base-Base interactions energy: -505.341 where: short stacking energy: -217.827 Base-Backbone interact. energy: -0.425 local terms energy: -218.263306 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -680.215109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.215109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.912157 (E_RNA) where: Base-Base interactions energy: -490.788 where: short stacking energy: -199.249 Base-Backbone interact. energy: -0.518 local terms energy: -189.606107 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -662.861543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.861543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.330811 (E_RNA) where: Base-Base interactions energy: -482.318 where: short stacking energy: -191.679 Base-Backbone interact. energy: -0.138 local terms energy: -180.875129 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -681.879843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.879843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.195558 (E_RNA) where: Base-Base interactions energy: -498.428 where: short stacking energy: -195.646 Base-Backbone interact. energy: -0.602 local terms energy: -183.165014 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -772.495921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.495921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.024030 (E_RNA) where: Base-Base interactions energy: -533.728 where: short stacking energy: -229.526 Base-Backbone interact. energy: -0.095 local terms energy: -239.200915 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -67.515 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -769.377187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.377187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.642720 (E_RNA) where: Base-Base interactions energy: -548.629 where: short stacking energy: -235.377 Base-Backbone interact. energy: -0.967 local terms energy: -220.046897 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -66.129 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -760.618558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.618558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.774543 (E_RNA) where: Base-Base interactions energy: -541.175 where: short stacking energy: -218.850 Base-Backbone interact. energy: -0.194 local terms energy: -219.405713 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -68.649 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -739.250487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.250487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.464623 (E_RNA) where: Base-Base interactions energy: -524.709 where: short stacking energy: -199.896 Base-Backbone interact. energy: 0.286 local terms energy: -215.041745 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -59.909 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -730.843652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.843652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.232556 (E_RNA) where: Base-Base interactions energy: -514.200 where: short stacking energy: -209.007 Base-Backbone interact. energy: -0.019 local terms energy: -217.013651 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -63.659 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -728.303270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.303270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.959593 (E_RNA) where: Base-Base interactions energy: -519.318 where: short stacking energy: -208.789 Base-Backbone interact. energy: 1.477 local terms energy: -211.118554 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -716.899708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.899708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.263290 (E_RNA) where: Base-Base interactions energy: -508.150 where: short stacking energy: -211.003 Base-Backbone interact. energy: 0.013 local terms energy: -209.126457 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -698.464389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.464389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.752933 (E_RNA) where: Base-Base interactions energy: -502.260 where: short stacking energy: -203.672 Base-Backbone interact. energy: -0.409 local terms energy: -196.084436 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -659.467666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.467666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.701055 (E_RNA) where: Base-Base interactions energy: -477.960 where: short stacking energy: -185.142 Base-Backbone interact. energy: -0.552 local terms energy: -182.189410 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -654.887055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.887055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.754820 (E_RNA) where: Base-Base interactions energy: -481.379 where: short stacking energy: -194.781 Base-Backbone interact. energy: -2.175 local terms energy: -172.200632 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -59.475 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -775.956553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.956553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.191701 (E_RNA) where: Base-Base interactions energy: -549.561 where: short stacking energy: -221.368 Base-Backbone interact. energy: -0.426 local terms energy: -226.204588 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -766.471630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.471630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.781613 (E_RNA) where: Base-Base interactions energy: -540.161 where: short stacking energy: -227.381 Base-Backbone interact. energy: 0.129 local terms energy: -226.748809 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -69.872 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -753.476308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.476308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.474474 (E_RNA) where: Base-Base interactions energy: -531.402 where: short stacking energy: -208.628 Base-Backbone interact. energy: -0.751 local terms energy: -222.322146 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -66.469 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -737.031397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.031397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.411939 (E_RNA) where: Base-Base interactions energy: -522.342 where: short stacking energy: -218.650 Base-Backbone interact. energy: -0.040 local terms energy: -215.029240 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -64.140 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -733.232813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.232813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.104662 (E_RNA) where: Base-Base interactions energy: -523.641 where: short stacking energy: -206.371 Base-Backbone interact. energy: -0.442 local terms energy: -210.021378 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -719.020473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.020473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.525584 (E_RNA) where: Base-Base interactions energy: -503.014 where: short stacking energy: -202.908 Base-Backbone interact. energy: -2.430 local terms energy: -214.081814 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -65.017 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -702.440108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.440108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.695033 (E_RNA) where: Base-Base interactions energy: -511.738 where: short stacking energy: -198.628 Base-Backbone interact. energy: -0.640 local terms energy: -190.316634 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -58.903 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: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -695.037125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.037125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.832496 (E_RNA) where: Base-Base interactions energy: -495.939 where: short stacking energy: -206.377 Base-Backbone interact. energy: 2.283 local terms energy: -203.176925 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -61.979 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -666.115310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.115310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.998079 (E_RNA) where: Base-Base interactions energy: -477.981 where: short stacking energy: -189.568 Base-Backbone interact. energy: -1.037 local terms energy: -187.979795 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -641.779282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.779282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.307307 (E_RNA) where: Base-Base interactions energy: -467.396 where: short stacking energy: -185.498 Base-Backbone interact. energy: -0.769 local terms energy: -174.142106 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -772.300412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.300412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.556259 (E_RNA) where: Base-Base interactions energy: -543.449 where: short stacking energy: -217.436 Base-Backbone interact. energy: -0.457 local terms energy: -228.650008 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: 0.256 (S_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: 79 Temperature: 0.950000 Total energy: -768.351772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.351772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.572220 (E_RNA) where: Base-Base interactions energy: -544.461 where: short stacking energy: -220.981 Base-Backbone interact. energy: -2.607 local terms energy: -221.503582 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -63.159 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -771.388847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.388847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.764601 (E_RNA) where: Base-Base interactions energy: -538.915 where: short stacking energy: -222.428 Base-Backbone interact. energy: -0.229 local terms energy: -232.620785 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -746.616552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.616552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.056408 (E_RNA) where: Base-Base interactions energy: -517.950 where: short stacking energy: -213.374 Base-Backbone interact. energy: -0.741 local terms energy: -228.365108 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -63.059 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -735.573979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.573979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.286875 (E_RNA) where: Base-Base interactions energy: -515.584 where: short stacking energy: -215.138 Base-Backbone interact. energy: -0.907 local terms energy: -219.796218 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -718.497862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.497862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.147178 (E_RNA) where: Base-Base interactions energy: -514.831 where: short stacking energy: -218.143 Base-Backbone interact. energy: -0.959 local terms energy: -203.357523 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -60.416 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -693.835728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.835728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.308579 (E_RNA) where: Base-Base interactions energy: -481.834 where: short stacking energy: -193.753 Base-Backbone interact. energy: -1.100 local terms energy: -211.375006 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -59.286 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -685.020222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.020222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.383377 (E_RNA) where: Base-Base interactions energy: -492.388 where: short stacking energy: -198.891 Base-Backbone interact. energy: -0.390 local terms energy: -192.605119 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -670.477819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.477819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.199237 (E_RNA) where: Base-Base interactions energy: -478.462 where: short stacking energy: -188.043 Base-Backbone interact. energy: -0.529 local terms energy: -192.208061 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -661.337253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.337253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.012243 (E_RNA) where: Base-Base interactions energy: -478.480 where: short stacking energy: -190.192 Base-Backbone interact. energy: -1.011 local terms energy: -182.521212 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -777.619519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.619519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.071980 (E_RNA) where: Base-Base interactions energy: -547.600 where: short stacking energy: -218.753 Base-Backbone interact. energy: -0.868 local terms energy: -229.603754 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -66.078 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -760.010714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.010714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.550053 (E_RNA) where: Base-Base interactions energy: -540.490 where: short stacking energy: -227.793 Base-Backbone interact. energy: -0.761 local terms energy: -219.298399 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -65.215 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -755.126208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.126208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.355667 (E_RNA) where: Base-Base interactions energy: -528.948 where: short stacking energy: -203.218 Base-Backbone interact. energy: -0.879 local terms energy: -225.528277 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -64.855 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -732.678556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.678556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.040432 (E_RNA) where: Base-Base interactions energy: -519.981 where: short stacking energy: -213.191 Base-Backbone interact. energy: -0.147 local terms energy: -212.912294 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -727.954793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.954793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.260968 (E_RNA) where: Base-Base interactions energy: -514.590 where: short stacking energy: -208.458 Base-Backbone interact. energy: 0.379 local terms energy: -214.050217 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -714.516371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.516371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.950160 (E_RNA) where: Base-Base interactions energy: -506.389 where: short stacking energy: -201.421 Base-Backbone interact. energy: -0.231 local terms energy: -208.330525 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -679.855770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.855770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.370300 (E_RNA) where: Base-Base interactions energy: -493.093 where: short stacking energy: -195.939 Base-Backbone interact. energy: -0.111 local terms energy: -188.166649 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -50.455 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -679.988714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.988714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.113596 (E_RNA) where: Base-Base interactions energy: -489.556 where: short stacking energy: -201.749 Base-Backbone interact. energy: -0.029 local terms energy: -191.527779 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -673.815466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.815466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.210462 (E_RNA) where: Base-Base interactions energy: -480.657 where: short stacking energy: -201.566 Base-Backbone interact. energy: 0.191 local terms energy: -193.743824 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -60.253 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -675.637710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.637710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.314982 (E_RNA) where: Base-Base interactions energy: -503.842 where: short stacking energy: -201.466 Base-Backbone interact. energy: -0.258 local terms energy: -172.214805 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -63.655 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -782.756421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.756421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.969256 (E_RNA) where: Base-Base interactions energy: -549.490 where: short stacking energy: -221.086 Base-Backbone interact. energy: 0.559 local terms energy: -234.038693 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -61.212 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -767.264624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.264624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.516529 (E_RNA) where: Base-Base interactions energy: -543.844 where: short stacking energy: -232.520 Base-Backbone interact. energy: -2.418 local terms energy: -221.254497 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -67.629 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -753.820530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.820530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.227799 (E_RNA) where: Base-Base interactions energy: -537.190 where: short stacking energy: -219.816 Base-Backbone interact. energy: -0.803 local terms energy: -216.234365 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -61.536 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -753.894719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.894719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.120683 (E_RNA) where: Base-Base interactions energy: -546.883 where: short stacking energy: -232.599 Base-Backbone interact. energy: -0.211 local terms energy: -207.027006 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -728.034031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.034031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.338613 (E_RNA) where: Base-Base interactions energy: -504.944 where: short stacking energy: -206.833 Base-Backbone interact. energy: -0.879 local terms energy: -222.515747 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -717.195525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.195525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.877811 (E_RNA) where: Base-Base interactions energy: -505.998 where: short stacking energy: -205.299 Base-Backbone interact. energy: -0.067 local terms energy: -211.812482 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -694.774617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.774617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.135811 (E_RNA) where: Base-Base interactions energy: -513.715 where: short stacking energy: -208.127 Base-Backbone interact. energy: -0.826 local terms energy: -180.595069 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -678.325573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.325573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.213351 (E_RNA) where: Base-Base interactions energy: -489.285 where: short stacking energy: -196.723 Base-Backbone interact. energy: 0.377 local terms energy: -190.305852 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -674.194032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.194032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.517032 (E_RNA) where: Base-Base interactions energy: -487.607 where: short stacking energy: -188.762 Base-Backbone interact. energy: 0.114 local terms energy: -187.024139 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -54.903 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -667.330961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.330961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.146151 (E_RNA) where: Base-Base interactions energy: -492.100 where: short stacking energy: -194.497 Base-Backbone interact. energy: -0.098 local terms energy: -175.947605 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -776.876655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.876655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.703447 (E_RNA) where: Base-Base interactions energy: -530.609 where: short stacking energy: -219.375 Base-Backbone interact. energy: -1.013 local terms energy: -246.081126 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -763.129636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.129636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.918060 (E_RNA) where: Base-Base interactions energy: -527.612 where: short stacking energy: -220.664 Base-Backbone interact. energy: -0.495 local terms energy: -235.811269 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -763.790131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.790131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.352558 (E_RNA) where: Base-Base interactions energy: -543.612 where: short stacking energy: -210.419 Base-Backbone interact. energy: -0.177 local terms energy: -220.562806 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -743.450530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.450530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.773965 (E_RNA) where: Base-Base interactions energy: -533.790 where: short stacking energy: -215.782 Base-Backbone interact. energy: 0.284 local terms energy: -210.267735 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -702.240732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.240732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.228243 (E_RNA) where: Base-Base interactions energy: -502.568 where: short stacking energy: -198.985 Base-Backbone interact. energy: -0.833 local terms energy: -199.827311 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -711.368477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.368477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.758014 (E_RNA) where: Base-Base interactions energy: -501.684 where: short stacking energy: -196.172 Base-Backbone interact. energy: -0.897 local terms energy: -209.177504 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -59.353 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -692.297790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.297790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.774988 (E_RNA) where: Base-Base interactions energy: -491.361 where: short stacking energy: -199.035 Base-Backbone interact. energy: -0.484 local terms energy: -200.929585 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -697.181867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.181867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.498989 (E_RNA) where: Base-Base interactions energy: -487.118 where: short stacking energy: -200.546 Base-Backbone interact. energy: -0.621 local terms energy: -210.759172 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -670.349721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.349721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.037233 (E_RNA) where: Base-Base interactions energy: -476.550 where: short stacking energy: -191.447 Base-Backbone interact. energy: -1.251 local terms energy: -193.236274 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -644.742485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.742485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.065468 (E_RNA) where: Base-Base interactions energy: -468.954 where: short stacking energy: -192.670 Base-Backbone interact. energy: -0.353 local terms energy: -175.757624 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -773.145827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.145827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.638220 (E_RNA) where: Base-Base interactions energy: -546.457 where: short stacking energy: -226.528 Base-Backbone interact. energy: -0.263 local terms energy: -226.918272 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -767.575212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.575212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.206449 (E_RNA) where: Base-Base interactions energy: -535.981 where: short stacking energy: -218.247 Base-Backbone interact. energy: -0.124 local terms energy: -232.101260 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -66.657 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -745.546453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.546453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.046561 (E_RNA) where: Base-Base interactions energy: -517.857 where: short stacking energy: -221.243 Base-Backbone interact. energy: -0.362 local terms energy: -227.828237 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -67.535 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -747.037834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.037834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.988807 (E_RNA) where: Base-Base interactions energy: -525.116 where: short stacking energy: -220.116 Base-Backbone interact. energy: -0.035 local terms energy: -222.837488 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -65.696 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -719.733853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.733853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.169704 (E_RNA) where: Base-Base interactions energy: -522.481 where: short stacking energy: -205.090 Base-Backbone interact. energy: -2.181 local terms energy: -195.507354 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -55.807 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -718.582945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.582945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.084994 (E_RNA) where: Base-Base interactions energy: -509.466 where: short stacking energy: -206.026 Base-Backbone interact. energy: -0.552 local terms energy: -209.066959 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -698.128113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.128113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.558829 (E_RNA) where: Base-Base interactions energy: -500.887 where: short stacking energy: -199.915 Base-Backbone interact. energy: -0.549 local terms energy: -197.122281 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -61.341 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -675.260902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.260902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.884597 (E_RNA) where: Base-Base interactions energy: -481.442 where: short stacking energy: -177.966 Base-Backbone interact. energy: -0.570 local terms energy: -193.873052 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -665.041495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.041495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.583862 (E_RNA) where: Base-Base interactions energy: -473.514 where: short stacking energy: -185.037 Base-Backbone interact. energy: -0.808 local terms energy: -191.262180 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -664.523072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.523072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.160779 (E_RNA) where: Base-Base interactions energy: -480.374 where: short stacking energy: -184.251 Base-Backbone interact. energy: -0.356 local terms energy: -184.431025 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -791.602401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.602401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.106451 (E_RNA) where: Base-Base interactions energy: -554.795 where: short stacking energy: -237.913 Base-Backbone interact. energy: 1.303 local terms energy: -238.614646 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -781.644354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.644354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.029914 (E_RNA) where: Base-Base interactions energy: -555.423 where: short stacking energy: -228.903 Base-Backbone interact. energy: -0.647 local terms energy: -225.959860 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -69.187 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -752.113221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.113221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.876727 (E_RNA) where: Base-Base interactions energy: -529.635 where: short stacking energy: -223.457 Base-Backbone interact. energy: -0.338 local terms energy: -222.904028 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -735.734002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.734002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.047782 (E_RNA) where: Base-Base interactions energy: -528.606 where: short stacking energy: -215.428 Base-Backbone interact. energy: -1.199 local terms energy: -206.242808 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -727.523028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.523028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.188495 (E_RNA) where: Base-Base interactions energy: -514.993 where: short stacking energy: -205.670 Base-Backbone interact. energy: -0.687 local terms energy: -212.508884 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -62.543 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -723.505745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.505745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.150916 (E_RNA) where: Base-Base interactions energy: -521.704 where: short stacking energy: -218.777 Base-Backbone interact. energy: 0.426 local terms energy: -202.872915 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -60.816 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -704.228806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.228806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.649056 (E_RNA) where: Base-Base interactions energy: -497.011 where: short stacking energy: -203.594 Base-Backbone interact. energy: -0.388 local terms energy: -207.250280 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -680.965471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.965471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.519586 (E_RNA) where: Base-Base interactions energy: -481.978 where: short stacking energy: -195.253 Base-Backbone interact. energy: -0.696 local terms energy: -198.845368 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -667.497719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.497719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.192509 (E_RNA) where: Base-Base interactions energy: -485.997 where: short stacking energy: -185.957 Base-Backbone interact. energy: -1.621 local terms energy: -180.574747 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -670.214291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.214291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.105079 (E_RNA) where: Base-Base interactions energy: -486.856 where: short stacking energy: -195.615 Base-Backbone interact. energy: -0.716 local terms energy: -183.532853 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -786.381292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.381292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.637337 (E_RNA) where: Base-Base interactions energy: -557.901 where: short stacking energy: -228.218 Base-Backbone interact. energy: -0.189 local terms energy: -228.547178 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: 0.256 (S_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: 85 Temperature: 0.950000 Total energy: -773.593625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.593625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.041625 (E_RNA) where: Base-Base interactions energy: -547.728 where: short stacking energy: -218.128 Base-Backbone interact. energy: -0.345 local terms energy: -225.967989 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -756.461335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.461335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.679464 (E_RNA) where: Base-Base interactions energy: -534.504 where: short stacking energy: -219.073 Base-Backbone interact. energy: -0.788 local terms energy: -221.387599 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -66.575 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -749.219602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.219602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.803948 (E_RNA) where: Base-Base interactions energy: -526.873 where: short stacking energy: -214.326 Base-Backbone interact. energy: 0.570 local terms energy: -223.501656 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -725.702649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.702649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.240855 (E_RNA) where: Base-Base interactions energy: -516.022 where: short stacking energy: -210.536 Base-Backbone interact. energy: 2.012 local terms energy: -212.230792 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -63.316 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -722.253285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.253285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.939145 (E_RNA) where: Base-Base interactions energy: -512.352 where: short stacking energy: -208.795 Base-Backbone interact. energy: -0.443 local terms energy: -210.143904 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -703.599121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.599121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.756275 (E_RNA) where: Base-Base interactions energy: -509.124 where: short stacking energy: -197.128 Base-Backbone interact. energy: 0.381 local terms energy: -195.013533 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -678.037359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.037359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.155591 (E_RNA) where: Base-Base interactions energy: -470.002 where: short stacking energy: -196.240 Base-Backbone interact. energy: -1.267 local terms energy: -207.886874 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -661.916152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.916152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.063171 (E_RNA) where: Base-Base interactions energy: -491.661 where: short stacking energy: -196.995 Base-Backbone interact. energy: 0.695 local terms energy: -172.096545 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -673.095017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.095017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.802154 (E_RNA) where: Base-Base interactions energy: -476.176 where: short stacking energy: -186.006 Base-Backbone interact. energy: -0.638 local terms energy: -196.988442 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -786.007992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.007992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.876339 (E_RNA) where: Base-Base interactions energy: -558.424 where: short stacking energy: -216.915 Base-Backbone interact. energy: -0.036 local terms energy: -228.417210 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -773.854707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.854707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.996962 (E_RNA) where: Base-Base interactions energy: -548.768 where: short stacking energy: -224.178 Base-Backbone interact. energy: 0.734 local terms energy: -225.962997 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -763.015301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.015301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.134342 (E_RNA) where: Base-Base interactions energy: -533.598 where: short stacking energy: -223.181 Base-Backbone interact. energy: -0.068 local terms energy: -229.468473 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -745.129720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.129720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.348706 (E_RNA) where: Base-Base interactions energy: -523.069 where: short stacking energy: -222.472 Base-Backbone interact. energy: -0.135 local terms energy: -222.144768 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -727.406054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.406054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.947833 (E_RNA) where: Base-Base interactions energy: -524.076 where: short stacking energy: -204.651 Base-Backbone interact. energy: -0.773 local terms energy: -203.098435 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -710.195475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.195475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.298539 (E_RNA) where: Base-Base interactions energy: -511.031 where: short stacking energy: -200.415 Base-Backbone interact. energy: -0.204 local terms energy: -199.063378 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -56.284 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -701.202884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.202884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.646664 (E_RNA) where: Base-Base interactions energy: -499.306 where: short stacking energy: -196.024 Base-Backbone interact. energy: 0.456 local terms energy: -202.797105 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -691.941008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.941008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.593318 (E_RNA) where: Base-Base interactions energy: -503.376 where: short stacking energy: -194.864 Base-Backbone interact. energy: -0.082 local terms energy: -189.135622 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -683.090024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.090024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.768992 (E_RNA) where: Base-Base interactions energy: -480.125 where: short stacking energy: -197.177 Base-Backbone interact. energy: -0.491 local terms energy: -203.153113 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -666.665717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.665717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.096531 (E_RNA) where: Base-Base interactions energy: -490.170 where: short stacking energy: -197.296 Base-Backbone interact. energy: -0.155 local terms energy: -176.771924 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -785.532908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.532908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.908554 (E_RNA) where: Base-Base interactions energy: -549.960 where: short stacking energy: -213.891 Base-Backbone interact. energy: 1.403 local terms energy: -237.352006 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -62.260 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -777.156304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.156304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.632569 (E_RNA) where: Base-Base interactions energy: -558.455 where: short stacking energy: -219.665 Base-Backbone interact. energy: -0.494 local terms energy: -218.683220 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -756.455406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.455406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.164646 (E_RNA) where: Base-Base interactions energy: -549.439 where: short stacking energy: -222.857 Base-Backbone interact. energy: -0.888 local terms energy: -206.837605 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -731.075597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.075597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.821927 (E_RNA) where: Base-Base interactions energy: -519.705 where: short stacking energy: -213.841 Base-Backbone interact. energy: -0.466 local terms energy: -211.650850 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -738.760560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.760560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.450530 (E_RNA) where: Base-Base interactions energy: -528.703 where: short stacking energy: -213.289 Base-Backbone interact. energy: -0.534 local terms energy: -210.213758 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -60.586 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -729.610999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.610999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.674526 (E_RNA) where: Base-Base interactions energy: -514.893 where: short stacking energy: -200.994 Base-Backbone interact. energy: 1.350 local terms energy: -217.130986 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -688.652934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.652934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.368764 (E_RNA) where: Base-Base interactions energy: -484.995 where: short stacking energy: -191.189 Base-Backbone interact. energy: -0.817 local terms energy: -203.557062 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -683.761117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.761117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.260712 (E_RNA) where: Base-Base interactions energy: -494.140 where: short stacking energy: -191.565 Base-Backbone interact. energy: 0.086 local terms energy: -190.206388 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -675.912852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.912852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.096106 (E_RNA) where: Base-Base interactions energy: -475.951 where: short stacking energy: -186.311 Base-Backbone interact. energy: -1.563 local terms energy: -198.582476 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -56.342 Dist. restrs. and SS energy: 0.183 (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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -654.072043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.072043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.856686 (E_RNA) where: Base-Base interactions energy: -466.378 where: short stacking energy: -183.169 Base-Backbone interact. energy: -0.753 local terms energy: -187.725146 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -57.937 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -776.203827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.203827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.606821 (E_RNA) where: Base-Base interactions energy: -553.380 where: short stacking energy: -225.068 Base-Backbone interact. energy: -0.129 local terms energy: -223.097077 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -763.348313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.348313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.137304 (E_RNA) where: Base-Base interactions energy: -533.387 where: short stacking energy: -212.648 Base-Backbone interact. energy: -1.201 local terms energy: -229.549301 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -64.844 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -751.895381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.895381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.991742 (E_RNA) where: Base-Base interactions energy: -544.699 where: short stacking energy: -226.078 Base-Backbone interact. energy: -0.560 local terms energy: -206.732546 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -749.458056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.458056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.002412 (E_RNA) where: Base-Base interactions energy: -526.572 where: short stacking energy: -217.728 Base-Backbone interact. energy: -0.308 local terms energy: -223.122776 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -61.380 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -752.852685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.852685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.252246 (E_RNA) where: Base-Base interactions energy: -534.836 where: short stacking energy: -209.819 Base-Backbone interact. energy: -0.462 local terms energy: -217.954382 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -723.504665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.504665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.284152 (E_RNA) where: Base-Base interactions energy: -511.475 where: short stacking energy: -201.591 Base-Backbone interact. energy: -0.048 local terms energy: -212.761501 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -63.075 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -699.279675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.279675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.995346 (E_RNA) where: Base-Base interactions energy: -502.144 where: short stacking energy: -195.910 Base-Backbone interact. energy: 0.748 local terms energy: -198.599230 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -678.685814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.685814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.698634 (E_RNA) where: Base-Base interactions energy: -492.221 where: short stacking energy: -204.306 Base-Backbone interact. energy: -0.230 local terms energy: -187.247447 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -672.509735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.509735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.128373 (E_RNA) where: Base-Base interactions energy: -497.049 where: short stacking energy: -196.184 Base-Backbone interact. energy: -0.876 local terms energy: -175.203804 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -675.339801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.339801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.522571 (E_RNA) where: Base-Base interactions energy: -500.291 where: short stacking energy: -199.519 Base-Backbone interact. energy: -0.171 local terms energy: -175.060415 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -782.509394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.509394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.651442 (E_RNA) where: Base-Base interactions energy: -547.281 where: short stacking energy: -228.582 Base-Backbone interact. energy: -0.289 local terms energy: -235.081631 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -769.755579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.755579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.133328 (E_RNA) where: Base-Base interactions energy: -547.497 where: short stacking energy: -224.912 Base-Backbone interact. energy: 0.184 local terms energy: -222.820419 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -62.218 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -754.938766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.938766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.107521 (E_RNA) where: Base-Base interactions energy: -524.748 where: short stacking energy: -219.671 Base-Backbone interact. energy: -0.511 local terms energy: -229.847981 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -65.274 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -760.803276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.803276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.473483 (E_RNA) where: Base-Base interactions energy: -539.678 where: short stacking energy: -230.461 Base-Backbone interact. energy: -0.277 local terms energy: -221.518401 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -744.710802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.710802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.597723 (E_RNA) where: Base-Base interactions energy: -526.270 where: short stacking energy: -211.559 Base-Backbone interact. energy: -2.054 local terms energy: -217.273301 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -65.032 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -730.184267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.184267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.518017 (E_RNA) where: Base-Base interactions energy: -522.444 where: short stacking energy: -216.973 Base-Backbone interact. energy: 1.912 local terms energy: -209.985884 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -62.653 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -694.833840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.833840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.425735 (E_RNA) where: Base-Base interactions energy: -503.359 where: short stacking energy: -194.226 Base-Backbone interact. energy: -0.335 local terms energy: -191.731424 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -691.837567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.837567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.963280 (E_RNA) where: Base-Base interactions energy: -499.267 where: short stacking energy: -204.132 Base-Backbone interact. energy: -0.426 local terms energy: -193.269956 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -674.862505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.862505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.509237 (E_RNA) where: Base-Base interactions energy: -483.837 where: short stacking energy: -192.630 Base-Backbone interact. energy: -0.417 local terms energy: -191.255094 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -676.749403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.749403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.816760 (E_RNA) where: Base-Base interactions energy: -480.413 where: short stacking energy: -194.708 Base-Backbone interact. energy: -0.439 local terms energy: -196.964706 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -785.806790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.806790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.025693 (E_RNA) where: Base-Base interactions energy: -553.308 where: short stacking energy: -230.842 Base-Backbone interact. energy: -1.002 local terms energy: -231.715822 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -62.101 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -768.788116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.788116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.354766 (E_RNA) where: Base-Base interactions energy: -547.037 where: short stacking energy: -233.075 Base-Backbone interact. energy: -0.206 local terms energy: -222.111567 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -742.798917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.798917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.197659 (E_RNA) where: Base-Base interactions energy: -525.989 where: short stacking energy: -208.675 Base-Backbone interact. energy: -0.033 local terms energy: -217.175228 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -768.896891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.896891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.642930 (E_RNA) where: Base-Base interactions energy: -551.825 where: short stacking energy: -214.765 Base-Backbone interact. energy: -0.211 local terms energy: -217.606364 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -64.300 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -743.909059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.909059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.390575 (E_RNA) where: Base-Base interactions energy: -532.067 where: short stacking energy: -221.494 Base-Backbone interact. energy: -1.765 local terms energy: -210.558499 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -65.175 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -709.402592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.402592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.860868 (E_RNA) where: Base-Base interactions energy: -505.558 where: short stacking energy: -204.642 Base-Backbone interact. energy: 0.712 local terms energy: -205.014922 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -60.883 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -698.188568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.188568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.857710 (E_RNA) where: Base-Base interactions energy: -474.008 where: short stacking energy: -190.462 Base-Backbone interact. energy: -1.832 local terms energy: -224.017070 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -56.688 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -689.407920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.407920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.068794 (E_RNA) where: Base-Base interactions energy: -507.375 where: short stacking energy: -205.999 Base-Backbone interact. energy: 1.062 local terms energy: -183.756125 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -666.929192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.929192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.799080 (E_RNA) where: Base-Base interactions energy: -472.264 where: short stacking energy: -190.136 Base-Backbone interact. energy: -0.834 local terms energy: -194.700401 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -674.737089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.737089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.962403 (E_RNA) where: Base-Base interactions energy: -482.378 where: short stacking energy: -182.158 Base-Backbone interact. energy: -0.317 local terms energy: -192.266798 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -779.789200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.789200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.303333 (E_RNA) where: Base-Base interactions energy: -544.277 where: short stacking energy: -221.183 Base-Backbone interact. energy: -0.759 local terms energy: -235.267996 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -66.558 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -772.964643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.964643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.147798 (E_RNA) where: Base-Base interactions energy: -550.206 where: short stacking energy: -229.125 Base-Backbone interact. energy: -0.501 local terms energy: -222.441512 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: 0.183 (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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -760.308856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.308856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.735566 (E_RNA) where: Base-Base interactions energy: -533.164 where: short stacking energy: -219.138 Base-Backbone interact. energy: -0.725 local terms energy: -226.846353 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -67.028 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -758.302589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.302589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.578202 (E_RNA) where: Base-Base interactions energy: -538.832 where: short stacking energy: -213.296 Base-Backbone interact. energy: 0.341 local terms energy: -220.087423 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -749.049951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.049951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.224558 (E_RNA) where: Base-Base interactions energy: -537.953 where: short stacking energy: -212.182 Base-Backbone interact. energy: 0.079 local terms energy: -211.349913 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -62.967 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -725.003109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.003109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.647459 (E_RNA) where: Base-Base interactions energy: -514.625 where: short stacking energy: -204.825 Base-Backbone interact. energy: -0.058 local terms energy: -210.964314 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -56.907 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -709.094326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.094326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.898366 (E_RNA) where: Base-Base interactions energy: -514.959 where: short stacking energy: -204.941 Base-Backbone interact. energy: -2.018 local terms energy: -192.921979 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -698.544455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.544455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.466210 (E_RNA) where: Base-Base interactions energy: -492.627 where: short stacking energy: -191.240 Base-Backbone interact. energy: -0.332 local terms energy: -206.507700 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -645.000515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.000515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.183126 (E_RNA) where: Base-Base interactions energy: -474.979 where: short stacking energy: -193.573 Base-Backbone interact. energy: -1.238 local terms energy: -169.965195 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -58.584 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: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -660.456186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.456186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.144903 (E_RNA) where: Base-Base interactions energy: -478.370 where: short stacking energy: -188.560 Base-Backbone interact. energy: -0.055 local terms energy: -182.719798 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -58.567 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -780.348181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.348181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.614291 (E_RNA) where: Base-Base interactions energy: -558.584 where: short stacking energy: -227.762 Base-Backbone interact. energy: -0.141 local terms energy: -221.889460 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -60.706 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -774.793617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.793617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.185087 (E_RNA) where: Base-Base interactions energy: -548.618 where: short stacking energy: -225.628 Base-Backbone interact. energy: -0.108 local terms energy: -226.458264 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -753.271252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.271252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.777687 (E_RNA) where: Base-Base interactions energy: -534.105 where: short stacking energy: -214.885 Base-Backbone interact. energy: -0.680 local terms energy: -218.993397 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -64.402 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -745.030343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.030343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.487474 (E_RNA) where: Base-Base interactions energy: -521.912 where: short stacking energy: -221.822 Base-Backbone interact. energy: 1.568 local terms energy: -225.143585 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -64.180 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -717.233793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.233793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.583744 (E_RNA) where: Base-Base interactions energy: -512.302 where: short stacking energy: -206.813 Base-Backbone interact. energy: -0.549 local terms energy: -204.732418 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -64.268 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -729.886327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.886327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.127164 (E_RNA) where: Base-Base interactions energy: -501.323 where: short stacking energy: -205.578 Base-Backbone interact. energy: -0.156 local terms energy: -229.648384 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -63.832 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: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -697.009309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.009309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.146014 (E_RNA) where: Base-Base interactions energy: -499.701 where: short stacking energy: -199.321 Base-Backbone interact. energy: -0.331 local terms energy: -197.114517 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -685.615417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.615417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.303270 (E_RNA) where: Base-Base interactions energy: -488.513 where: short stacking energy: -192.729 Base-Backbone interact. energy: -0.529 local terms energy: -197.261356 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -687.693586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.693586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.105275 (E_RNA) where: Base-Base interactions energy: -497.064 where: short stacking energy: -192.677 Base-Backbone interact. energy: 1.451 local terms energy: -192.492393 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -651.528359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.528359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.346402 (E_RNA) where: Base-Base interactions energy: -468.656 where: short stacking energy: -184.786 Base-Backbone interact. energy: -1.079 local terms energy: -182.611384 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -55.791 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -770.609889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.609889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.967490 (E_RNA) where: Base-Base interactions energy: -535.877 where: short stacking energy: -227.919 Base-Backbone interact. energy: -0.227 local terms energy: -234.863226 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -774.140815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.140815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.663634 (E_RNA) where: Base-Base interactions energy: -548.106 where: short stacking energy: -232.467 Base-Backbone interact. energy: -1.414 local terms energy: -225.143871 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -756.968464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.968464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.530038 (E_RNA) where: Base-Base interactions energy: -527.051 where: short stacking energy: -224.260 Base-Backbone interact. energy: -0.086 local terms energy: -230.393208 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -737.254676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.254676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.525765 (E_RNA) where: Base-Base interactions energy: -517.512 where: short stacking energy: -209.007 Base-Backbone interact. energy: -0.725 local terms energy: -219.288437 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -744.092783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.092783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.518131 (E_RNA) where: Base-Base interactions energy: -526.930 where: short stacking energy: -215.774 Base-Backbone interact. energy: -0.156 local terms energy: -217.432822 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -722.906700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.906700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.155525 (E_RNA) where: Base-Base interactions energy: -517.092 where: short stacking energy: -205.722 Base-Backbone interact. energy: -0.254 local terms energy: -205.810178 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -60.338 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -700.461954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.461954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.985167 (E_RNA) where: Base-Base interactions energy: -497.872 where: short stacking energy: -191.510 Base-Backbone interact. energy: -0.828 local terms energy: -202.285117 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -62.264 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -691.265565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.265565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.887516 (E_RNA) where: Base-Base interactions energy: -499.226 where: short stacking energy: -196.652 Base-Backbone interact. energy: -0.627 local terms energy: -192.034533 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -57.317 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -684.405261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.405261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.477858 (E_RNA) where: Base-Base interactions energy: -481.254 where: short stacking energy: -194.709 Base-Backbone interact. energy: -0.357 local terms energy: -203.866390 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -654.966130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.966130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.623881 (E_RNA) where: Base-Base interactions energy: -473.518 where: short stacking energy: -194.146 Base-Backbone interact. energy: 2.136 local terms energy: -186.241733 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -54.631 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -790.887958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.887958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.118906 (E_RNA) where: Base-Base interactions energy: -551.913 where: short stacking energy: -222.471 Base-Backbone interact. energy: -0.014 local terms energy: -239.191552 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 0.231 (S_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: 94 Temperature: 0.950000 Total energy: -768.348227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.348227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.706616 (E_RNA) where: Base-Base interactions energy: -552.250 where: short stacking energy: -227.155 Base-Backbone interact. energy: -0.081 local terms energy: -216.375682 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -62.321 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -744.568591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.568591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.116337 (E_RNA) where: Base-Base interactions energy: -526.552 where: short stacking energy: -212.412 Base-Backbone interact. energy: -0.368 local terms energy: -218.197257 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -59.857 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -736.751270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.751270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.322017 (E_RNA) where: Base-Base interactions energy: -517.921 where: short stacking energy: -205.403 Base-Backbone interact. energy: -0.042 local terms energy: -219.358746 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -64.661 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -737.486698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.486698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.036407 (E_RNA) where: Base-Base interactions energy: -514.995 where: short stacking energy: -215.663 Base-Backbone interact. energy: -0.534 local terms energy: -222.506576 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -716.828055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.828055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.069333 (E_RNA) where: Base-Base interactions energy: -517.743 where: short stacking energy: -199.289 Base-Backbone interact. energy: -0.750 local terms energy: -198.576216 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -696.117740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.117740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.260792 (E_RNA) where: Base-Base interactions energy: -493.033 where: short stacking energy: -203.279 Base-Backbone interact. energy: -0.380 local terms energy: -203.847792 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -702.834905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.834905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.775725 (E_RNA) where: Base-Base interactions energy: -487.012 where: short stacking energy: -199.228 Base-Backbone interact. energy: -0.432 local terms energy: -216.331073 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -648.640054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.640054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.263609 (E_RNA) where: Base-Base interactions energy: -462.721 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.937 local terms energy: -185.605183 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -679.585812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.585812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.412225 (E_RNA) where: Base-Base interactions energy: -489.306 where: short stacking energy: -186.880 Base-Backbone interact. energy: -1.618 local terms energy: -189.487856 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -57.985 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: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -769.024589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.024589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.469492 (E_RNA) where: Base-Base interactions energy: -538.237 where: short stacking energy: -226.711 Base-Backbone interact. energy: -1.552 local terms energy: -229.681144 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -64.187 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -752.390417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.390417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.916593 (E_RNA) where: Base-Base interactions energy: -530.951 where: short stacking energy: -211.708 Base-Backbone interact. energy: -0.076 local terms energy: -221.889377 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -752.380449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.380449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.090505 (E_RNA) where: Base-Base interactions energy: -523.167 where: short stacking energy: -215.603 Base-Backbone interact. energy: -0.636 local terms energy: -229.287778 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -732.109700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.109700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.383995 (E_RNA) where: Base-Base interactions energy: -521.053 where: short stacking energy: -214.646 Base-Backbone interact. energy: -1.534 local terms energy: -209.796709 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -62.583 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -726.258167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.258167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.188929 (E_RNA) where: Base-Base interactions energy: -499.444 where: short stacking energy: -211.926 Base-Backbone interact. energy: 0.171 local terms energy: -227.916090 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -724.271049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.271049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.105620 (E_RNA) where: Base-Base interactions energy: -506.037 where: short stacking energy: -208.564 Base-Backbone interact. energy: 0.382 local terms energy: -219.450630 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -60.378 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -688.117194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.117194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.948212 (E_RNA) where: Base-Base interactions energy: -496.425 where: short stacking energy: -200.544 Base-Backbone interact. energy: -0.243 local terms energy: -192.280301 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -60.593 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -687.187471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.187471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.831278 (E_RNA) where: Base-Base interactions energy: -497.747 where: short stacking energy: -196.950 Base-Backbone interact. energy: -0.212 local terms energy: -189.872451 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -62.345 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -670.214377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.214377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.826958 (E_RNA) where: Base-Base interactions energy: -472.466 where: short stacking energy: -185.641 Base-Backbone interact. energy: 0.547 local terms energy: -198.908444 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -662.105361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.105361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.350557 (E_RNA) where: Base-Base interactions energy: -472.837 where: short stacking energy: -185.562 Base-Backbone interact. energy: -0.066 local terms energy: -190.446616 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -57.836 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -781.993115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.993115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.453025 (E_RNA) where: Base-Base interactions energy: -559.568 where: short stacking energy: -234.525 Base-Backbone interact. energy: -0.047 local terms energy: -222.837630 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -756.072121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.072121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.274995 (E_RNA) where: Base-Base interactions energy: -534.288 where: short stacking energy: -219.160 Base-Backbone interact. energy: -0.553 local terms energy: -221.433760 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -758.057323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.057323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.493784 (E_RNA) where: Base-Base interactions energy: -533.327 where: short stacking energy: -227.330 Base-Backbone interact. energy: -0.321 local terms energy: -224.845612 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -722.605865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.605865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.996685 (E_RNA) where: Base-Base interactions energy: -518.485 where: short stacking energy: -207.907 Base-Backbone interact. energy: -0.131 local terms energy: -204.380347 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -742.789587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.789587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.767670 (E_RNA) where: Base-Base interactions energy: -533.722 where: short stacking energy: -214.858 Base-Backbone interact. energy: -0.486 local terms energy: -209.559439 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -60.425 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -715.314701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.314701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.038773 (E_RNA) where: Base-Base interactions energy: -516.223 where: short stacking energy: -209.659 Base-Backbone interact. energy: -0.210 local terms energy: -199.606241 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -692.445404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.445404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.795111 (E_RNA) where: Base-Base interactions energy: -500.839 where: short stacking energy: -198.130 Base-Backbone interact. energy: -0.171 local terms energy: -191.785150 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -56.820 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -682.443141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.443141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.144928 (E_RNA) where: Base-Base interactions energy: -490.128 where: short stacking energy: -196.359 Base-Backbone interact. energy: -1.514 local terms energy: -191.502987 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -53.784 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -675.498985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.498985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.992309 (E_RNA) where: Base-Base interactions energy: -488.553 where: short stacking energy: -199.015 Base-Backbone interact. energy: -0.499 local terms energy: -187.940181 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -653.337899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.337899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.921000 (E_RNA) where: Base-Base interactions energy: -471.126 where: short stacking energy: -194.505 Base-Backbone interact. energy: 0.381 local terms energy: -183.176387 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -784.115562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.115562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.352517 (E_RNA) where: Base-Base interactions energy: -557.891 where: short stacking energy: -229.598 Base-Backbone interact. energy: -0.741 local terms energy: -225.720390 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -60.964 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -778.209053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.209053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.714373 (E_RNA) where: Base-Base interactions energy: -545.793 where: short stacking energy: -221.321 Base-Backbone interact. energy: -0.806 local terms energy: -232.115378 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -759.386510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.386510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.801012 (E_RNA) where: Base-Base interactions energy: -528.880 where: short stacking energy: -224.987 Base-Backbone interact. energy: -0.425 local terms energy: -230.496199 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -63.337 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -741.227945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.227945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.380641 (E_RNA) where: Base-Base interactions energy: -528.638 where: short stacking energy: -214.552 Base-Backbone interact. energy: -0.722 local terms energy: -212.020023 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -63.040 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -733.543351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.543351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.101910 (E_RNA) where: Base-Base interactions energy: -514.878 where: short stacking energy: -207.433 Base-Backbone interact. energy: -0.093 local terms energy: -219.130759 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -696.357160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.357160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.535183 (E_RNA) where: Base-Base interactions energy: -498.085 where: short stacking energy: -207.988 Base-Backbone interact. energy: -1.639 local terms energy: -196.811356 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -62.002 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -712.037830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.037830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.386574 (E_RNA) where: Base-Base interactions energy: -517.348 where: short stacking energy: -209.077 Base-Backbone interact. energy: 1.769 local terms energy: -196.807692 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -691.387570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.387570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.893158 (E_RNA) where: Base-Base interactions energy: -499.476 where: short stacking energy: -201.752 Base-Backbone interact. energy: -0.314 local terms energy: -192.103467 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -682.049928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.049928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.221984 (E_RNA) where: Base-Base interactions energy: -492.268 where: short stacking energy: -193.953 Base-Backbone interact. energy: -0.115 local terms energy: -190.838404 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -666.357344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.357344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.178204 (E_RNA) where: Base-Base interactions energy: -484.832 where: short stacking energy: -188.068 Base-Backbone interact. energy: -0.167 local terms energy: -182.179505 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -790.040931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.040931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.500889 (E_RNA) where: Base-Base interactions energy: -558.883 where: short stacking energy: -224.386 Base-Backbone interact. energy: -0.621 local terms energy: -230.997295 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -69.696 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -748.651173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.651173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.066073 (E_RNA) where: Base-Base interactions energy: -532.830 where: short stacking energy: -213.250 Base-Backbone interact. energy: -0.245 local terms energy: -215.991170 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -57.535 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -771.128484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.128484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.326982 (E_RNA) where: Base-Base interactions energy: -549.131 where: short stacking energy: -222.336 Base-Backbone interact. energy: -0.423 local terms energy: -221.772912 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -67.697 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -741.017103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.017103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.714350 (E_RNA) where: Base-Base interactions energy: -528.037 where: short stacking energy: -214.274 Base-Backbone interact. energy: -1.132 local terms energy: -212.545876 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -725.839667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.839667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.349537 (E_RNA) where: Base-Base interactions energy: -514.770 where: short stacking energy: -213.240 Base-Backbone interact. energy: -0.104 local terms energy: -211.474640 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -709.052167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.052167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.632649 (E_RNA) where: Base-Base interactions energy: -502.097 where: short stacking energy: -195.324 Base-Backbone interact. energy: -1.295 local terms energy: -206.241274 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -708.921952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.921952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.569095 (E_RNA) where: Base-Base interactions energy: -506.797 where: short stacking energy: -205.993 Base-Backbone interact. energy: -1.187 local terms energy: -201.585207 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -691.976755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.976755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.063409 (E_RNA) where: Base-Base interactions energy: -486.567 where: short stacking energy: -203.943 Base-Backbone interact. energy: -0.301 local terms energy: -206.195839 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -679.857156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.857156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.848735 (E_RNA) where: Base-Base interactions energy: -489.494 where: short stacking energy: -193.638 Base-Backbone interact. energy: 1.348 local terms energy: -192.702575 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -661.556963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.556963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.178603 (E_RNA) where: Base-Base interactions energy: -480.053 where: short stacking energy: -175.631 Base-Backbone interact. energy: 0.181 local terms energy: -182.307424 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -784.225127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.225127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.454685 (E_RNA) where: Base-Base interactions energy: -549.420 where: short stacking energy: -230.411 Base-Backbone interact. energy: 0.564 local terms energy: -236.598121 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -67.030 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: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -783.376326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.376326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.981192 (E_RNA) where: Base-Base interactions energy: -535.609 where: short stacking energy: -232.603 Base-Backbone interact. energy: -1.055 local terms energy: -247.317911 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -71.104 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -761.979947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.979947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.194697 (E_RNA) where: Base-Base interactions energy: -535.277 where: short stacking energy: -217.505 Base-Backbone interact. energy: -0.388 local terms energy: -226.529743 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -64.287 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -733.836000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.836000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.525522 (E_RNA) where: Base-Base interactions energy: -520.049 where: short stacking energy: -214.660 Base-Backbone interact. energy: -0.479 local terms energy: -213.997880 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -68.342 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -739.085901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.085901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.360444 (E_RNA) where: Base-Base interactions energy: -526.811 where: short stacking energy: -216.162 Base-Backbone interact. energy: -1.216 local terms energy: -211.332959 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -717.143555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.143555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.869290 (E_RNA) where: Base-Base interactions energy: -516.215 where: short stacking energy: -206.137 Base-Backbone interact. energy: -0.046 local terms energy: -201.609051 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -691.520906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.520906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.248183 (E_RNA) where: Base-Base interactions energy: -496.411 where: short stacking energy: -200.602 Base-Backbone interact. energy: 0.333 local terms energy: -196.169904 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -54.089 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -681.116074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.116074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.986625 (E_RNA) where: Base-Base interactions energy: -478.976 where: short stacking energy: -191.694 Base-Backbone interact. energy: -0.229 local terms energy: -202.781866 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -671.260357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.260357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.854799 (E_RNA) where: Base-Base interactions energy: -476.172 where: short stacking energy: -190.532 Base-Backbone interact. energy: 0.744 local terms energy: -196.426398 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -54.047 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -659.883802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.883802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.657457 (E_RNA) where: Base-Base interactions energy: -473.534 where: short stacking energy: -193.645 Base-Backbone interact. energy: -0.444 local terms energy: -190.679785 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 4.774 (S_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: 100 Temperature: 0.900000 Total energy: -797.272435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.272435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.437671 (E_RNA) where: Base-Base interactions energy: -558.036 where: short stacking energy: -237.293 Base-Backbone interact. energy: -0.002 local terms energy: -239.399399 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -68.375 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -788.276007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.276007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.741942 (E_RNA) where: Base-Base interactions energy: -548.665 where: short stacking energy: -229.462 Base-Backbone interact. energy: -1.141 local terms energy: -238.936240 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -67.870 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -760.030643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.030643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.295506 (E_RNA) where: Base-Base interactions energy: -541.816 where: short stacking energy: -228.100 Base-Backbone interact. energy: -1.425 local terms energy: -218.054239 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -743.812138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.812138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.526895 (E_RNA) where: Base-Base interactions energy: -535.515 where: short stacking energy: -211.458 Base-Backbone interact. energy: -1.404 local terms energy: -207.607213 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -56.659 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -737.530874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.530874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.044627 (E_RNA) where: Base-Base interactions energy: -534.316 where: short stacking energy: -223.370 Base-Backbone interact. energy: -1.381 local terms energy: -202.347762 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -715.539541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.539541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.785151 (E_RNA) where: Base-Base interactions energy: -513.670 where: short stacking energy: -206.306 Base-Backbone interact. energy: -0.825 local terms energy: -201.290374 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -58.175 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -696.701426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.701426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.302108 (E_RNA) where: Base-Base interactions energy: -501.106 where: short stacking energy: -204.446 Base-Backbone interact. energy: -0.594 local terms energy: -195.602020 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -54.409 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -682.810885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.810885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.161507 (E_RNA) where: Base-Base interactions energy: -488.729 where: short stacking energy: -192.831 Base-Backbone interact. energy: -0.532 local terms energy: -193.899642 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -664.027575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.027575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.032887 (E_RNA) where: Base-Base interactions energy: -470.649 where: short stacking energy: -189.531 Base-Backbone interact. energy: 1.701 local terms energy: -196.084633 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -53.519 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: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -665.070306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.070306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.434625 (E_RNA) where: Base-Base interactions energy: -481.548 where: short stacking energy: -191.303 Base-Backbone interact. energy: -0.373 local terms energy: -183.513433 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -798.287319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.287319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.633741 (E_RNA) where: Base-Base interactions energy: -565.038 where: short stacking energy: -241.742 Base-Backbone interact. energy: -0.602 local terms energy: -232.994475 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -67.037 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -770.374226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.374226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.425999 (E_RNA) where: Base-Base interactions energy: -551.335 where: short stacking energy: -230.963 Base-Backbone interact. energy: 1.003 local terms energy: -220.093588 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -750.882629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.882629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.394005 (E_RNA) where: Base-Base interactions energy: -531.866 where: short stacking energy: -216.722 Base-Backbone interact. energy: -0.459 local terms energy: -219.068226 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -61.338 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -740.703570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.703570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.369810 (E_RNA) where: Base-Base interactions energy: -519.519 where: short stacking energy: -222.016 Base-Backbone interact. energy: -0.435 local terms energy: -221.415730 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -737.549455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.549455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.176905 (E_RNA) where: Base-Base interactions energy: -520.198 where: short stacking energy: -213.929 Base-Backbone interact. energy: -0.298 local terms energy: -217.681161 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -62.606 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -721.583718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.583718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.693629 (E_RNA) where: Base-Base interactions energy: -513.943 where: short stacking energy: -205.204 Base-Backbone interact. energy: -0.336 local terms energy: -207.415212 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -62.426 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -716.628719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.628719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.724068 (E_RNA) where: Base-Base interactions energy: -502.132 where: short stacking energy: -210.998 Base-Backbone interact. energy: 0.179 local terms energy: -215.771281 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -673.950637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.950637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.550367 (E_RNA) where: Base-Base interactions energy: -490.326 where: short stacking energy: -194.868 Base-Backbone interact. energy: -0.019 local terms energy: -184.204775 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -672.273756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.273756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.422479 (E_RNA) where: Base-Base interactions energy: -471.201 where: short stacking energy: -187.264 Base-Backbone interact. energy: -0.492 local terms energy: -201.729523 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -54.196 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -671.756740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.756740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.369887 (E_RNA) where: Base-Base interactions energy: -483.699 where: short stacking energy: -188.330 Base-Backbone interact. energy: -0.455 local terms energy: -188.216146 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -776.514285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.514285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.713715 (E_RNA) where: Base-Base interactions energy: -557.872 where: short stacking energy: -223.602 Base-Backbone interact. energy: -0.205 local terms energy: -218.636575 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -65.967 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -772.083602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.083602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.833217 (E_RNA) where: Base-Base interactions energy: -539.183 where: short stacking energy: -216.466 Base-Backbone interact. energy: -0.347 local terms energy: -233.303122 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -761.613817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.613817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.392111 (E_RNA) where: Base-Base interactions energy: -531.185 where: short stacking energy: -218.384 Base-Backbone interact. energy: 0.225 local terms energy: -231.431655 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -741.910791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.910791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.520602 (E_RNA) where: Base-Base interactions energy: -527.083 where: short stacking energy: -215.103 Base-Backbone interact. energy: -1.230 local terms energy: -214.206825 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -66.294 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -727.591387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.591387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.030020 (E_RNA) where: Base-Base interactions energy: -519.027 where: short stacking energy: -203.074 Base-Backbone interact. energy: -0.368 local terms energy: -208.635404 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -706.854774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.854774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.395778 (E_RNA) where: Base-Base interactions energy: -499.971 where: short stacking energy: -206.637 Base-Backbone interact. energy: -0.107 local terms energy: -207.317143 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -689.270192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.270192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.981223 (E_RNA) where: Base-Base interactions energy: -493.067 where: short stacking energy: -198.984 Base-Backbone interact. energy: -0.605 local terms energy: -196.309187 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -703.356568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.356568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.588735 (E_RNA) where: Base-Base interactions energy: -487.848 where: short stacking energy: -190.173 Base-Backbone interact. energy: -0.380 local terms energy: -215.360808 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -62.027 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -688.457184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.457184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.398100 (E_RNA) where: Base-Base interactions energy: -493.144 where: short stacking energy: -197.227 Base-Backbone interact. energy: 0.514 local terms energy: -196.767715 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -666.917073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.917073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.547050 (E_RNA) where: Base-Base interactions energy: -484.000 where: short stacking energy: -194.057 Base-Backbone interact. energy: -1.049 local terms energy: -182.497852 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -791.918789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.918789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.129307 (E_RNA) where: Base-Base interactions energy: -558.762 where: short stacking energy: -236.835 Base-Backbone interact. energy: -0.079 local terms energy: -233.288211 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -67.229 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -765.719476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.719476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.062965 (E_RNA) where: Base-Base interactions energy: -528.150 where: short stacking energy: -220.530 Base-Backbone interact. energy: -0.500 local terms energy: -237.412234 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -68.601 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -755.662465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.662465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.956361 (E_RNA) where: Base-Base interactions energy: -535.567 where: short stacking energy: -224.292 Base-Backbone interact. energy: -0.222 local terms energy: -220.166948 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -752.436550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.436550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.776801 (E_RNA) where: Base-Base interactions energy: -528.150 where: short stacking energy: -221.106 Base-Backbone interact. energy: -1.133 local terms energy: -223.494402 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -734.332972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.332972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.095670 (E_RNA) where: Base-Base interactions energy: -523.955 where: short stacking energy: -215.689 Base-Backbone interact. energy: -0.113 local terms energy: -211.027491 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -710.420851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.420851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.243063 (E_RNA) where: Base-Base interactions energy: -494.788 where: short stacking energy: -201.106 Base-Backbone interact. energy: -0.455 local terms energy: -215.999364 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -698.799257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.799257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.183417 (E_RNA) where: Base-Base interactions energy: -514.993 where: short stacking energy: -201.958 Base-Backbone interact. energy: 0.194 local terms energy: -184.384950 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -685.203858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.203858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.842347 (E_RNA) where: Base-Base interactions energy: -487.756 where: short stacking energy: -197.423 Base-Backbone interact. energy: 0.651 local terms energy: -198.737353 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -688.058487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.058487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.515302 (E_RNA) where: Base-Base interactions energy: -487.366 where: short stacking energy: -191.529 Base-Backbone interact. energy: 3.445 local terms energy: -204.594715 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -660.934684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.934684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.538633 (E_RNA) where: Base-Base interactions energy: -469.643 where: short stacking energy: -186.468 Base-Backbone interact. energy: 0.389 local terms energy: -192.284474 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -772.258354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.258354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.397467 (E_RNA) where: Base-Base interactions energy: -554.724 where: short stacking energy: -214.462 Base-Backbone interact. energy: -0.644 local terms energy: -217.029084 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -61.440 Dist. restrs. and SS energy: 0.139 (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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -763.535710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.535710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.053660 (E_RNA) where: Base-Base interactions energy: -537.953 where: short stacking energy: -208.242 Base-Backbone interact. energy: -0.371 local terms energy: -225.730216 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -766.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.808604 (E_RNA) where: Base-Base interactions energy: -539.141 where: short stacking energy: -223.726 Base-Backbone interact. energy: -1.875 local terms energy: -226.792770 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -64.963 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -750.139767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.139767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.559510 (E_RNA) where: Base-Base interactions energy: -532.096 where: short stacking energy: -213.362 Base-Backbone interact. energy: -1.427 local terms energy: -217.036289 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -61.206 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -732.978896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.978896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.639364 (E_RNA) where: Base-Base interactions energy: -524.872 where: short stacking energy: -217.123 Base-Backbone interact. energy: -0.517 local terms energy: -208.250767 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -736.598095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.598095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.294229 (E_RNA) where: Base-Base interactions energy: -533.054 where: short stacking energy: -208.926 Base-Backbone interact. energy: -0.570 local terms energy: -203.669673 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -688.288824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.288824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.255717 (E_RNA) where: Base-Base interactions energy: -495.149 where: short stacking energy: -193.570 Base-Backbone interact. energy: -1.020 local terms energy: -193.086480 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -683.414404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.414404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.084834 (E_RNA) where: Base-Base interactions energy: -483.527 where: short stacking energy: -197.794 Base-Backbone interact. energy: -0.017 local terms energy: -200.540962 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -668.158812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.158812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.017454 (E_RNA) where: Base-Base interactions energy: -485.191 where: short stacking energy: -187.385 Base-Backbone interact. energy: -0.817 local terms energy: -183.009269 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -653.883114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.883114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.393946 (E_RNA) where: Base-Base interactions energy: -490.978 where: short stacking energy: -201.552 Base-Backbone interact. energy: -0.166 local terms energy: -163.249615 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -790.433184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.433184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.778514 (E_RNA) where: Base-Base interactions energy: -565.288 where: short stacking energy: -239.518 Base-Backbone interact. energy: 0.084 local terms energy: -225.573529 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -72.097 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -772.582482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.582482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.943279 (E_RNA) where: Base-Base interactions energy: -547.895 where: short stacking energy: -229.080 Base-Backbone interact. energy: -0.310 local terms energy: -224.737541 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -755.974221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.974221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.413988 (E_RNA) where: Base-Base interactions energy: -534.536 where: short stacking energy: -208.809 Base-Backbone interact. energy: -0.997 local terms energy: -220.880812 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -60.586 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -743.452779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.452779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.925599 (E_RNA) where: Base-Base interactions energy: -516.746 where: short stacking energy: -206.983 Base-Backbone interact. energy: -0.327 local terms energy: -226.852477 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -733.116242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.116242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.272862 (E_RNA) where: Base-Base interactions energy: -523.611 where: short stacking energy: -212.014 Base-Backbone interact. energy: -1.446 local terms energy: -208.216077 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -693.527624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.527624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.173825 (E_RNA) where: Base-Base interactions energy: -495.985 where: short stacking energy: -194.429 Base-Backbone interact. energy: -0.569 local terms energy: -197.619719 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -701.901236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.901236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.484457 (E_RNA) where: Base-Base interactions energy: -508.067 where: short stacking energy: -212.835 Base-Backbone interact. energy: -1.893 local terms energy: -192.524244 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -690.797098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.797098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.863363 (E_RNA) where: Base-Base interactions energy: -493.210 where: short stacking energy: -190.953 Base-Backbone interact. energy: 1.288 local terms energy: -199.940656 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -53.060 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: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -673.819020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.819020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.181886 (E_RNA) where: Base-Base interactions energy: -490.725 where: short stacking energy: -188.245 Base-Backbone interact. energy: 0.517 local terms energy: -183.973884 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -664.217501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.217501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.130690 (E_RNA) where: Base-Base interactions energy: -485.561 where: short stacking energy: -197.825 Base-Backbone interact. energy: 0.053 local terms energy: -179.622696 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -57.267 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -778.489808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.489808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.038772 (E_RNA) where: Base-Base interactions energy: -555.008 where: short stacking energy: -240.472 Base-Backbone interact. energy: -0.386 local terms energy: -223.644571 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -768.510858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.510858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.924724 (E_RNA) where: Base-Base interactions energy: -546.026 where: short stacking energy: -222.290 Base-Backbone interact. energy: -1.142 local terms energy: -221.756972 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -63.610 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -752.753409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.753409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.539529 (E_RNA) where: Base-Base interactions energy: -523.903 where: short stacking energy: -211.309 Base-Backbone interact. energy: -0.375 local terms energy: -229.261239 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -744.552340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.552340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.035834 (E_RNA) where: Base-Base interactions energy: -534.609 where: short stacking energy: -221.347 Base-Backbone interact. energy: -0.429 local terms energy: -209.997206 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -65.220 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -707.434154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.434154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.596107 (E_RNA) where: Base-Base interactions energy: -523.767 where: short stacking energy: -206.535 Base-Backbone interact. energy: 1.134 local terms energy: -184.963195 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -691.975645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.975645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.133743 (E_RNA) where: Base-Base interactions energy: -495.270 where: short stacking energy: -202.636 Base-Backbone interact. energy: -1.322 local terms energy: -196.541329 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -714.533570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.533570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.770961 (E_RNA) where: Base-Base interactions energy: -515.917 where: short stacking energy: -206.764 Base-Backbone interact. energy: -0.958 local terms energy: -197.896660 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -689.511694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.511694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.355401 (E_RNA) where: Base-Base interactions energy: -486.444 where: short stacking energy: -203.082 Base-Backbone interact. energy: -0.265 local terms energy: -203.646396 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -678.724046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.724046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.917335 (E_RNA) where: Base-Base interactions energy: -491.299 where: short stacking energy: -192.557 Base-Backbone interact. energy: -1.540 local terms energy: -186.078798 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -57.145 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -662.111150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.111150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.555318 (E_RNA) where: Base-Base interactions energy: -470.300 where: short stacking energy: -184.330 Base-Backbone interact. energy: 3.174 local terms energy: -195.429265 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -785.072764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.072764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.425991 (E_RNA) where: Base-Base interactions energy: -553.126 where: short stacking energy: -233.676 Base-Backbone interact. energy: -0.644 local terms energy: -231.656276 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -65.757 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -753.565725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.565725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.918903 (E_RNA) where: Base-Base interactions energy: -530.915 where: short stacking energy: -213.199 Base-Backbone interact. energy: -0.221 local terms energy: -222.782684 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -60.360 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -751.771163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.771163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.239120 (E_RNA) where: Base-Base interactions energy: -533.538 where: short stacking energy: -220.467 Base-Backbone interact. energy: -1.454 local terms energy: -217.246826 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -62.610 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -745.821138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.821138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.948953 (E_RNA) where: Base-Base interactions energy: -531.621 where: short stacking energy: -216.360 Base-Backbone interact. energy: -0.687 local terms energy: -213.640916 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 0.128 (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: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -724.115632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.115632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.316238 (E_RNA) where: Base-Base interactions energy: -521.457 where: short stacking energy: -211.624 Base-Backbone interact. energy: -0.319 local terms energy: -202.540950 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -717.639515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.639515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.096146 (E_RNA) where: Base-Base interactions energy: -499.469 where: short stacking energy: -192.653 Base-Backbone interact. energy: -0.523 local terms energy: -218.104612 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -700.569138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.569138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.152568 (E_RNA) where: Base-Base interactions energy: -491.016 where: short stacking energy: -196.764 Base-Backbone interact. energy: -0.153 local terms energy: -209.983842 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -60.338 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -681.762475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.762475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.383405 (E_RNA) where: Base-Base interactions energy: -490.514 where: short stacking energy: -189.257 Base-Backbone interact. energy: -0.372 local terms energy: -191.497674 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -683.007923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.007923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.021751 (E_RNA) where: Base-Base interactions energy: -478.361 where: short stacking energy: -190.056 Base-Backbone interact. energy: -0.693 local terms energy: -204.967356 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -672.546741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.546741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.490311 (E_RNA) where: Base-Base interactions energy: -476.624 where: short stacking energy: -200.331 Base-Backbone interact. energy: -0.017 local terms energy: -196.848448 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -58.459 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: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -787.561859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.561859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.791645 (E_RNA) where: Base-Base interactions energy: -549.894 where: short stacking energy: -229.879 Base-Backbone interact. energy: -0.273 local terms energy: -237.625078 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -67.915 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -757.475849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.475849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.792182 (E_RNA) where: Base-Base interactions energy: -535.646 where: short stacking energy: -213.267 Base-Backbone interact. energy: -2.308 local terms energy: -219.838929 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -759.254742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.254742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.298901 (E_RNA) where: Base-Base interactions energy: -535.445 where: short stacking energy: -217.892 Base-Backbone interact. energy: -0.323 local terms energy: -223.530745 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 0.044 (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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -736.015720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.015720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.914904 (E_RNA) where: Base-Base interactions energy: -527.667 where: short stacking energy: -214.451 Base-Backbone interact. energy: -0.163 local terms energy: -209.084991 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -734.192380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.192380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.682611 (E_RNA) where: Base-Base interactions energy: -524.635 where: short stacking energy: -217.223 Base-Backbone interact. energy: -0.728 local terms energy: -209.319296 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -706.149366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.149366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.459067 (E_RNA) where: Base-Base interactions energy: -505.533 where: short stacking energy: -201.586 Base-Backbone interact. energy: 0.630 local terms energy: -201.556447 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -706.823992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.823992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.603167 (E_RNA) where: Base-Base interactions energy: -506.975 where: short stacking energy: -211.440 Base-Backbone interact. energy: -1.248 local terms energy: -199.379958 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -680.779495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.779495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.436897 (E_RNA) where: Base-Base interactions energy: -492.239 where: short stacking energy: -196.830 Base-Backbone interact. energy: -0.231 local terms energy: -188.966957 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -53.817 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -674.544674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.544674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.030719 (E_RNA) where: Base-Base interactions energy: -484.115 where: short stacking energy: -191.430 Base-Backbone interact. energy: -0.300 local terms energy: -190.616576 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -653.789151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.789151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.707161 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -163.475 Base-Backbone interact. energy: -1.688 local terms energy: -214.540324 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -783.198397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.198397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.566395 (E_RNA) where: Base-Base interactions energy: -557.076 where: short stacking energy: -236.845 Base-Backbone interact. energy: -0.447 local terms energy: -226.043518 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -775.654835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.654835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.538258 (E_RNA) where: Base-Base interactions energy: -550.425 where: short stacking energy: -220.633 Base-Backbone interact. energy: -1.156 local terms energy: -224.957358 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -753.359440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.359440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.860770 (E_RNA) where: Base-Base interactions energy: -534.968 where: short stacking energy: -217.984 Base-Backbone interact. energy: -0.349 local terms energy: -218.543068 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -727.854354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.854354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.196462 (E_RNA) where: Base-Base interactions energy: -527.681 where: short stacking energy: -208.117 Base-Backbone interact. energy: -0.226 local terms energy: -200.289213 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -65.333 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -728.636848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.636848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.963505 (E_RNA) where: Base-Base interactions energy: -528.370 where: short stacking energy: -218.913 Base-Backbone interact. energy: -0.200 local terms energy: -200.393070 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -725.909463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.909463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.312409 (E_RNA) where: Base-Base interactions energy: -515.337 where: short stacking energy: -211.612 Base-Backbone interact. energy: 0.752 local terms energy: -211.727694 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -61.571 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -700.711713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.711713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.290014 (E_RNA) where: Base-Base interactions energy: -497.683 where: short stacking energy: -196.768 Base-Backbone interact. energy: -0.788 local terms energy: -202.818766 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -57.903 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -683.182565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.182565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.945811 (E_RNA) where: Base-Base interactions energy: -495.842 where: short stacking energy: -197.707 Base-Backbone interact. energy: -0.573 local terms energy: -187.530944 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -692.626956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.626956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.246322 (E_RNA) where: Base-Base interactions energy: -501.595 where: short stacking energy: -197.433 Base-Backbone interact. energy: -0.972 local terms energy: -190.678870 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -651.466476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.466476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.075288 (E_RNA) where: Base-Base interactions energy: -485.828 where: short stacking energy: -188.381 Base-Backbone interact. energy: 3.449 local terms energy: -169.696821 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -790.858635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.858635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.213041 (E_RNA) where: Base-Base interactions energy: -551.838 where: short stacking energy: -240.877 Base-Backbone interact. energy: -0.333 local terms energy: -239.042387 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -776.382025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.382025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.812630 (E_RNA) where: Base-Base interactions energy: -552.201 where: short stacking energy: -220.411 Base-Backbone interact. energy: -1.377 local terms energy: -223.234957 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -65.256 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -752.296633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.296633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.527805 (E_RNA) where: Base-Base interactions energy: -526.363 where: short stacking energy: -201.527 Base-Backbone interact. energy: -1.212 local terms energy: -224.952764 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: 0.231 (S_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: -734.219039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.219039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.113311 (E_RNA) where: Base-Base interactions energy: -520.105 where: short stacking energy: -212.153 Base-Backbone interact. energy: -0.510 local terms energy: -214.497711 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -721.082024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.082024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.405365 (E_RNA) where: Base-Base interactions energy: -516.437 where: short stacking energy: -193.977 Base-Backbone interact. energy: -2.550 local terms energy: -202.418363 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -705.878197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.878197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.542392 (E_RNA) where: Base-Base interactions energy: -515.662 where: short stacking energy: -211.547 Base-Backbone interact. energy: 0.989 local terms energy: -191.869412 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -687.780028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.780028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.991934 (E_RNA) where: Base-Base interactions energy: -487.669 where: short stacking energy: -195.673 Base-Backbone interact. energy: 0.645 local terms energy: -200.968366 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -688.383142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.383142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.076938 (E_RNA) where: Base-Base interactions energy: -508.944 where: short stacking energy: -197.562 Base-Backbone interact. energy: -0.349 local terms energy: -179.783934 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -695.025612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.025612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.440537 (E_RNA) where: Base-Base interactions energy: -489.297 where: short stacking energy: -186.827 Base-Backbone interact. energy: -1.043 local terms energy: -205.100220 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -668.809902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.809902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.157096 (E_RNA) where: Base-Base interactions energy: -483.573 where: short stacking energy: -201.679 Base-Backbone interact. energy: -1.001 local terms energy: -185.583739 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -795.107693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.107693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.440929 (E_RNA) where: Base-Base interactions energy: -557.634 where: short stacking energy: -229.761 Base-Backbone interact. energy: -0.333 local terms energy: -237.473724 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -65.893 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -771.642761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.642761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.793466 (E_RNA) where: Base-Base interactions energy: -539.721 where: short stacking energy: -219.957 Base-Backbone interact. energy: -0.439 local terms energy: -231.632794 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -756.193668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.193668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.775727 (E_RNA) where: Base-Base interactions energy: -528.865 where: short stacking energy: -216.428 Base-Backbone interact. energy: -0.982 local terms energy: -226.928685 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -68.138 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -733.200784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.200784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.385172 (E_RNA) where: Base-Base interactions energy: -512.710 where: short stacking energy: -204.025 Base-Backbone interact. energy: -0.577 local terms energy: -220.098507 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -731.850063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.850063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.489085 (E_RNA) where: Base-Base interactions energy: -522.224 where: short stacking energy: -216.011 Base-Backbone interact. energy: -0.194 local terms energy: -210.070406 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -718.715831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.715831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.917217 (E_RNA) where: Base-Base interactions energy: -507.842 where: short stacking energy: -209.232 Base-Backbone interact. energy: -0.222 local terms energy: -210.853087 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -64.300 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -701.978127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.978127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.591667 (E_RNA) where: Base-Base interactions energy: -497.860 where: short stacking energy: -187.880 Base-Backbone interact. energy: -0.757 local terms energy: -203.974823 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -676.341927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.341927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.204751 (E_RNA) where: Base-Base interactions energy: -492.771 where: short stacking energy: -191.999 Base-Backbone interact. energy: -0.525 local terms energy: -183.907940 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -54.066 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: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -674.041778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.041778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.762786 (E_RNA) where: Base-Base interactions energy: -492.784 where: short stacking energy: -192.871 Base-Backbone interact. energy: -0.178 local terms energy: -181.800698 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -669.149257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.149257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.703053 (E_RNA) where: Base-Base interactions energy: -483.780 where: short stacking energy: -194.234 Base-Backbone interact. energy: -0.102 local terms energy: -185.820686 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -58.155 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -786.509203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.509203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.781645 (E_RNA) where: Base-Base interactions energy: -552.680 where: short stacking energy: -216.018 Base-Backbone interact. energy: -0.612 local terms energy: -233.489504 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -61.338 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -778.875445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.875445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.034824 (E_RNA) where: Base-Base interactions energy: -550.339 where: short stacking energy: -224.292 Base-Backbone interact. energy: -0.553 local terms energy: -228.142350 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -69.612 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -764.565953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.565953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.996895 (E_RNA) where: Base-Base interactions energy: -530.943 where: short stacking energy: -214.288 Base-Backbone interact. energy: -0.215 local terms energy: -233.838212 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -727.636769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.636769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.076437 (E_RNA) where: Base-Base interactions energy: -512.081 where: short stacking energy: -217.236 Base-Backbone interact. energy: 0.742 local terms energy: -216.737976 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -730.563651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.563651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.989267 (E_RNA) where: Base-Base interactions energy: -515.438 where: short stacking energy: -212.240 Base-Backbone interact. energy: -0.363 local terms energy: -215.188606 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -712.671016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.671016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.374752 (E_RNA) where: Base-Base interactions energy: -508.016 where: short stacking energy: -211.454 Base-Backbone interact. energy: -0.228 local terms energy: -205.130723 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -62.614 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -694.221774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.221774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.701049 (E_RNA) where: Base-Base interactions energy: -504.736 where: short stacking energy: -203.490 Base-Backbone interact. energy: -0.548 local terms energy: -189.417467 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -56.874 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -676.452873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.452873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.076299 (E_RNA) where: Base-Base interactions energy: -486.259 where: short stacking energy: -190.931 Base-Backbone interact. energy: -0.644 local terms energy: -190.173249 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -60.496 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -682.607231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.607231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.977050 (E_RNA) where: Base-Base interactions energy: -488.515 where: short stacking energy: -205.194 Base-Backbone interact. energy: -0.240 local terms energy: -194.221954 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -652.215721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.215721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.234400 (E_RNA) where: Base-Base interactions energy: -469.852 where: short stacking energy: -180.468 Base-Backbone interact. energy: -0.658 local terms energy: -182.723983 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -780.062463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.062463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.322819 (E_RNA) where: Base-Base interactions energy: -551.801 where: short stacking energy: -220.544 Base-Backbone interact. energy: -0.546 local terms energy: -227.975846 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -769.489178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.489178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.794560 (E_RNA) where: Base-Base interactions energy: -550.124 where: short stacking energy: -233.298 Base-Backbone interact. energy: -0.229 local terms energy: -219.441555 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -67.935 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -751.872704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.872704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.115969 (E_RNA) where: Base-Base interactions energy: -531.823 where: short stacking energy: -225.084 Base-Backbone interact. energy: -0.019 local terms energy: -220.274630 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -739.716452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.716452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.191861 (E_RNA) where: Base-Base interactions energy: -517.251 where: short stacking energy: -213.833 Base-Backbone interact. energy: -0.468 local terms energy: -222.472176 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -60.203 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -727.127434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.127434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.378079 (E_RNA) where: Base-Base interactions energy: -507.024 where: short stacking energy: -212.625 Base-Backbone interact. energy: -0.099 local terms energy: -220.255519 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -729.133905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.133905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.682561 (E_RNA) where: Base-Base interactions energy: -528.982 where: short stacking energy: -214.573 Base-Backbone interact. energy: -0.061 local terms energy: -200.639303 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -60.543 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -702.886487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.886487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.864147 (E_RNA) where: Base-Base interactions energy: -503.697 where: short stacking energy: -205.224 Base-Backbone interact. energy: 2.930 local terms energy: -203.096625 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -684.438979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.438979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.166469 (E_RNA) where: Base-Base interactions energy: -485.734 where: short stacking energy: -198.352 Base-Backbone interact. energy: -0.177 local terms energy: -199.256066 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -685.282480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.282480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.282977 (E_RNA) where: Base-Base interactions energy: -486.764 where: short stacking energy: -194.544 Base-Backbone interact. energy: -0.395 local terms energy: -199.124672 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -663.710035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.710035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.074743 (E_RNA) where: Base-Base interactions energy: -482.506 where: short stacking energy: -200.030 Base-Backbone interact. energy: -0.323 local terms energy: -181.245538 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -60.049 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -782.783308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.783308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.209455 (E_RNA) where: Base-Base interactions energy: -555.581 where: short stacking energy: -222.922 Base-Backbone interact. energy: -1.827 local terms energy: -225.801064 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -765.286407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.286407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.409615 (E_RNA) where: Base-Base interactions energy: -551.483 where: short stacking energy: -222.922 Base-Backbone interact. energy: -0.223 local terms energy: -213.704428 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: 0.123 (S_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: 114 Temperature: 1.000000 Total energy: -749.656896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.656896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.684817 (E_RNA) where: Base-Base interactions energy: -543.313 where: short stacking energy: -218.597 Base-Backbone interact. energy: -0.189 local terms energy: -206.183059 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -737.792272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.792272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.263035 (E_RNA) where: Base-Base interactions energy: -529.535 where: short stacking energy: -212.951 Base-Backbone interact. energy: -0.829 local terms energy: -207.898874 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -61.480 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -717.379962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.379962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.274605 (E_RNA) where: Base-Base interactions energy: -513.304 where: short stacking energy: -211.071 Base-Backbone interact. energy: -0.226 local terms energy: -204.745389 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -61.043 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -699.887345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.887345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.304991 (E_RNA) where: Base-Base interactions energy: -500.175 where: short stacking energy: -193.496 Base-Backbone interact. energy: 0.862 local terms energy: -200.992217 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -708.681349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.681349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.270726 (E_RNA) where: Base-Base interactions energy: -504.070 where: short stacking energy: -206.499 Base-Backbone interact. energy: -0.330 local terms energy: -204.871077 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -60.049 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -678.149362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.149362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.533407 (E_RNA) where: Base-Base interactions energy: -491.675 where: short stacking energy: -197.357 Base-Backbone interact. energy: -0.391 local terms energy: -186.467603 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -675.991894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.991894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.392024 (E_RNA) where: Base-Base interactions energy: -487.148 where: short stacking energy: -184.929 Base-Backbone interact. energy: -0.323 local terms energy: -188.920996 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -655.980736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.980736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.995441 (E_RNA) where: Base-Base interactions energy: -471.527 where: short stacking energy: -183.057 Base-Backbone interact. energy: -0.628 local terms energy: -184.841116 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -778.196631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.196631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.618723 (E_RNA) where: Base-Base interactions energy: -554.968 where: short stacking energy: -224.413 Base-Backbone interact. energy: 3.272 local terms energy: -226.922872 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -59.029 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -782.958620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.958620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.332233 (E_RNA) where: Base-Base interactions energy: -557.809 where: short stacking energy: -230.236 Base-Backbone interact. energy: -0.279 local terms energy: -225.243544 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -66.738 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -754.167985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.167985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.631376 (E_RNA) where: Base-Base interactions energy: -535.727 where: short stacking energy: -218.510 Base-Backbone interact. energy: -0.784 local terms energy: -218.120342 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -66.268 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -759.051403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.051403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.207794 (E_RNA) where: Base-Base interactions energy: -540.760 where: short stacking energy: -212.983 Base-Backbone interact. energy: -0.353 local terms energy: -218.094746 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -726.297496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.297496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.187451 (E_RNA) where: Base-Base interactions energy: -516.950 where: short stacking energy: -208.443 Base-Backbone interact. energy: -0.698 local terms energy: -209.539342 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -721.825339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.825339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.976989 (E_RNA) where: Base-Base interactions energy: -513.792 where: short stacking energy: -214.764 Base-Backbone interact. energy: -0.732 local terms energy: -207.453825 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -58.277 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -718.731155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.731155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.134577 (E_RNA) where: Base-Base interactions energy: -529.625 where: short stacking energy: -197.265 Base-Backbone interact. energy: -0.560 local terms energy: -188.949292 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -55.142 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -679.000451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.000451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.347792 (E_RNA) where: Base-Base interactions energy: -478.994 where: short stacking energy: -189.376 Base-Backbone interact. energy: -0.192 local terms energy: -200.161499 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -675.561609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.561609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.446442 (E_RNA) where: Base-Base interactions energy: -475.458 where: short stacking energy: -185.922 Base-Backbone interact. energy: -0.052 local terms energy: -200.936430 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -54.643 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: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -637.735461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.735461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.568355 (E_RNA) where: Base-Base interactions energy: -458.107 where: short stacking energy: -179.931 Base-Backbone interact. energy: -0.382 local terms energy: -180.078862 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -781.095467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.095467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.267652 (E_RNA) where: Base-Base interactions energy: -556.161 where: short stacking energy: -226.699 Base-Backbone interact. energy: 0.095 local terms energy: -225.202289 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -767.905990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.905990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.137289 (E_RNA) where: Base-Base interactions energy: -550.753 where: short stacking energy: -216.152 Base-Backbone interact. energy: -1.037 local terms energy: -216.346415 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: 0.231 (S_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: 116 Temperature: 1.000000 Total energy: -768.917929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.917929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.513723 (E_RNA) where: Base-Base interactions energy: -545.787 where: short stacking energy: -214.684 Base-Backbone interact. energy: -1.226 local terms energy: -222.500290 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -733.128149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.128149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.850799 (E_RNA) where: Base-Base interactions energy: -515.594 where: short stacking energy: -209.511 Base-Backbone interact. energy: -0.461 local terms energy: -217.795494 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -739.356593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.356593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.578970 (E_RNA) where: Base-Base interactions energy: -538.257 where: short stacking energy: -210.795 Base-Backbone interact. energy: -0.291 local terms energy: -201.030837 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -707.911473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.911473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.426934 (E_RNA) where: Base-Base interactions energy: -508.492 where: short stacking energy: -204.540 Base-Backbone interact. energy: 0.779 local terms energy: -200.714294 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -709.012574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.012574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.973609 (E_RNA) where: Base-Base interactions energy: -513.245 where: short stacking energy: -203.047 Base-Backbone interact. energy: -0.111 local terms energy: -196.617098 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -692.060054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.060054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.031963 (E_RNA) where: Base-Base interactions energy: -504.432 where: short stacking energy: -205.844 Base-Backbone interact. energy: -0.619 local terms energy: -187.981077 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -668.736346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.736346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.110176 (E_RNA) where: Base-Base interactions energy: -491.082 where: short stacking energy: -187.889 Base-Backbone interact. energy: -0.785 local terms energy: -177.243328 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -659.666546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.666546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.089730 (E_RNA) where: Base-Base interactions energy: -502.761 where: short stacking energy: -200.348 Base-Backbone interact. energy: 1.154 local terms energy: -158.482949 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -771.255100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.255100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.571423 (E_RNA) where: Base-Base interactions energy: -534.335 where: short stacking energy: -206.724 Base-Backbone interact. energy: -1.964 local terms energy: -235.271912 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -65.314 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -765.870871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.870871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.148974 (E_RNA) where: Base-Base interactions energy: -542.206 where: short stacking energy: -217.676 Base-Backbone interact. energy: -1.232 local terms energy: -222.711647 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -758.791537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.791537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.172816 (E_RNA) where: Base-Base interactions energy: -538.048 where: short stacking energy: -220.966 Base-Backbone interact. energy: -1.245 local terms energy: -219.879806 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -765.299909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.299909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.740940 (E_RNA) where: Base-Base interactions energy: -551.745 where: short stacking energy: -216.412 Base-Backbone interact. energy: -2.174 local terms energy: -211.822017 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -724.505292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.505292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.838633 (E_RNA) where: Base-Base interactions energy: -499.209 where: short stacking energy: -202.140 Base-Backbone interact. energy: -0.904 local terms energy: -224.725326 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -61.730 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -712.644379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.644379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.958681 (E_RNA) where: Base-Base interactions energy: -494.846 where: short stacking energy: -204.686 Base-Backbone interact. energy: 0.490 local terms energy: -218.602523 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -695.152055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.152055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.957266 (E_RNA) where: Base-Base interactions energy: -502.374 where: short stacking energy: -193.777 Base-Backbone interact. energy: 1.669 local terms energy: -195.252600 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -664.402129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.402129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.016940 (E_RNA) where: Base-Base interactions energy: -482.457 where: short stacking energy: -179.940 Base-Backbone interact. energy: -0.546 local terms energy: -182.013962 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -668.954701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.954701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.838634 (E_RNA) where: Base-Base interactions energy: -495.256 where: short stacking energy: -189.984 Base-Backbone interact. energy: -0.827 local terms energy: -173.755170 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -652.008358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.008358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.581395 (E_RNA) where: Base-Base interactions energy: -468.899 where: short stacking energy: -175.704 Base-Backbone interact. energy: -0.347 local terms energy: -183.334815 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -779.210445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.210445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.281128 (E_RNA) where: Base-Base interactions energy: -551.735 where: short stacking energy: -223.317 Base-Backbone interact. energy: -1.174 local terms energy: -226.371652 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -67.583 Dist. restrs. and SS energy: 0.071 (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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -758.766741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.766741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.068079 (E_RNA) where: Base-Base interactions energy: -532.612 where: short stacking energy: -219.327 Base-Backbone interact. energy: -1.070 local terms energy: -225.386251 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -766.189369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.189369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.365694 (E_RNA) where: Base-Base interactions energy: -542.501 where: short stacking energy: -221.349 Base-Backbone interact. energy: -1.700 local terms energy: -222.163770 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -739.287364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.287364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.638794 (E_RNA) where: Base-Base interactions energy: -518.080 where: short stacking energy: -204.343 Base-Backbone interact. energy: -0.291 local terms energy: -221.268393 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -64.888 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -738.061487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.061487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.050743 (E_RNA) where: Base-Base interactions energy: -509.374 where: short stacking energy: -210.015 Base-Backbone interact. energy: -0.236 local terms energy: -229.441089 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -704.779281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.779281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.230645 (E_RNA) where: Base-Base interactions energy: -496.967 where: short stacking energy: -210.796 Base-Backbone interact. energy: 0.312 local terms energy: -208.575351 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -62.098 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -696.361770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.361770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.362781 (E_RNA) where: Base-Base interactions energy: -497.772 where: short stacking energy: -196.686 Base-Backbone interact. energy: 0.044 local terms energy: -199.634653 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -678.147431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.147431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.451472 (E_RNA) where: Base-Base interactions energy: -490.328 where: short stacking energy: -190.513 Base-Backbone interact. energy: 0.442 local terms energy: -188.565252 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -55.501 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -682.753798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.753798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.588332 (E_RNA) where: Base-Base interactions energy: -485.729 where: short stacking energy: -196.310 Base-Backbone interact. energy: -0.479 local terms energy: -197.380278 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -54.674 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -664.783268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.783268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.398988 (E_RNA) where: Base-Base interactions energy: -482.668 where: short stacking energy: -189.287 Base-Backbone interact. energy: -0.919 local terms energy: -181.811194 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -773.260517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.260517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.477157 (E_RNA) where: Base-Base interactions energy: -549.960 where: short stacking energy: -218.834 Base-Backbone interact. energy: -0.744 local terms energy: -222.772623 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -60.121 Dist. restrs. and SS energy: 0.217 (S_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: 119 Temperature: 0.950000 Total energy: -766.291009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.291009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.358883 (E_RNA) where: Base-Base interactions energy: -543.626 where: short stacking energy: -225.934 Base-Backbone interact. energy: -0.237 local terms energy: -222.496494 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -63.850 Dist. restrs. and SS energy: 0.068 (S_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: 119 Temperature: 1.000000 Total energy: -754.748193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.748193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.296477 (E_RNA) where: Base-Base interactions energy: -534.875 where: short stacking energy: -215.629 Base-Backbone interact. energy: 0.209 local terms energy: -220.630187 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -750.088017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.088017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.621135 (E_RNA) where: Base-Base interactions energy: -534.408 where: short stacking energy: -219.996 Base-Backbone interact. energy: -0.352 local terms energy: -215.861571 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -729.334384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.334384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.422027 (E_RNA) where: Base-Base interactions energy: -525.822 where: short stacking energy: -212.857 Base-Backbone interact. energy: -0.115 local terms energy: -203.485006 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 0.088 (S_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: 119 Temperature: 1.150000 Total energy: -712.446313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.446313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.929911 (E_RNA) where: Base-Base interactions energy: -503.420 where: short stacking energy: -198.465 Base-Backbone interact. energy: -1.180 local terms energy: -208.329757 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -687.569390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.569390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.021689 (E_RNA) where: Base-Base interactions energy: -501.580 where: short stacking energy: -201.583 Base-Backbone interact. energy: -0.526 local terms energy: -185.915872 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -670.610938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.610938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.190663 (E_RNA) where: Base-Base interactions energy: -485.405 where: short stacking energy: -191.517 Base-Backbone interact. energy: 1.797 local terms energy: -187.582276 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -674.597451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.597451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.523618 (E_RNA) where: Base-Base interactions energy: -490.251 where: short stacking energy: -200.776 Base-Backbone interact. energy: -0.411 local terms energy: -184.861818 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -667.253712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.253712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.757402 (E_RNA) where: Base-Base interactions energy: -469.281 where: short stacking energy: -177.904 Base-Backbone interact. energy: 0.065 local terms energy: -198.542297 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -56.976 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -784.457042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.457042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.839028 (E_RNA) where: Base-Base interactions energy: -567.519 where: short stacking energy: -230.701 Base-Backbone interact. energy: -0.979 local terms energy: -216.341136 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -771.537680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.537680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.824930 (E_RNA) where: Base-Base interactions energy: -545.957 where: short stacking energy: -221.454 Base-Backbone interact. energy: -1.232 local terms energy: -224.635936 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -763.196908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.196908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.688269 (E_RNA) where: Base-Base interactions energy: -531.749 where: short stacking energy: -223.308 Base-Backbone interact. energy: -0.399 local terms energy: -231.540349 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -736.837295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.837295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.481440 (E_RNA) where: Base-Base interactions energy: -541.654 where: short stacking energy: -222.563 Base-Backbone interact. energy: 3.901 local terms energy: -199.728081 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -734.750629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.750629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.844485 (E_RNA) where: Base-Base interactions energy: -520.624 where: short stacking energy: -207.678 Base-Backbone interact. energy: -0.894 local terms energy: -213.326572 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -719.023151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.023151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.497618 (E_RNA) where: Base-Base interactions energy: -509.402 where: short stacking energy: -208.681 Base-Backbone interact. energy: -0.151 local terms energy: -209.944471 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -66.008 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -687.802644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.802644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.524411 (E_RNA) where: Base-Base interactions energy: -493.856 where: short stacking energy: -197.247 Base-Backbone interact. energy: -2.145 local terms energy: -192.523617 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -691.175096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.175096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.510978 (E_RNA) where: Base-Base interactions energy: -489.834 where: short stacking energy: -203.632 Base-Backbone interact. energy: -0.896 local terms energy: -200.781343 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -666.278260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.278260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.395947 (E_RNA) where: Base-Base interactions energy: -475.571 where: short stacking energy: -184.514 Base-Backbone interact. energy: -0.631 local terms energy: -191.194564 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -670.716028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.716028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.264054 (E_RNA) where: Base-Base interactions energy: -484.972 where: short stacking energy: -194.130 Base-Backbone interact. energy: -0.004 local terms energy: -186.288421 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -788.695378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.695378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.105636 (E_RNA) where: Base-Base interactions energy: -569.271 where: short stacking energy: -231.310 Base-Backbone interact. energy: -0.517 local terms energy: -219.317500 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -60.923 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -761.143100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.143100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.875297 (E_RNA) where: Base-Base interactions energy: -539.179 where: short stacking energy: -226.285 Base-Backbone interact. energy: -1.347 local terms energy: -221.349743 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -756.393716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.393716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.888117 (E_RNA) where: Base-Base interactions energy: -535.122 where: short stacking energy: -209.601 Base-Backbone interact. energy: -0.155 local terms energy: -221.611025 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -738.973474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.973474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.337810 (E_RNA) where: Base-Base interactions energy: -522.291 where: short stacking energy: -209.528 Base-Backbone interact. energy: -0.144 local terms energy: -216.902663 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -68.197 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -741.150050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.150050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.347893 (E_RNA) where: Base-Base interactions energy: -521.602 where: short stacking energy: -210.278 Base-Backbone interact. energy: -0.142 local terms energy: -219.604322 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -720.355107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.355107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.112417 (E_RNA) where: Base-Base interactions energy: -505.847 where: short stacking energy: -209.214 Base-Backbone interact. energy: 0.318 local terms energy: -215.583115 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -695.247858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.247858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.738401 (E_RNA) where: Base-Base interactions energy: -487.964 where: short stacking energy: -198.586 Base-Backbone interact. energy: 0.474 local terms energy: -209.248046 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -57.054 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -692.832524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.832524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.067600 (E_RNA) where: Base-Base interactions energy: -500.901 where: short stacking energy: -199.147 Base-Backbone interact. energy: -0.446 local terms energy: -192.720756 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -62.286 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: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -675.510268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.510268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.542358 (E_RNA) where: Base-Base interactions energy: -485.907 where: short stacking energy: -191.179 Base-Backbone interact. energy: -0.114 local terms energy: -190.521653 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -662.963664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.963664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.492122 (E_RNA) where: Base-Base interactions energy: -488.950 where: short stacking energy: -186.769 Base-Backbone interact. energy: -0.172 local terms energy: -174.370520 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -788.267455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.267455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.500988 (E_RNA) where: Base-Base interactions energy: -559.843 where: short stacking energy: -231.889 Base-Backbone interact. energy: -0.098 local terms energy: -228.560029 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -771.209117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.209117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.508425 (E_RNA) where: Base-Base interactions energy: -545.250 where: short stacking energy: -215.098 Base-Backbone interact. energy: -0.306 local terms energy: -225.951920 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -65.499 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -771.385925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.385925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.633039 (E_RNA) where: Base-Base interactions energy: -551.305 where: short stacking energy: -214.455 Base-Backbone interact. energy: 0.164 local terms energy: -220.491836 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -755.085917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.085917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.458612 (E_RNA) where: Base-Base interactions energy: -546.330 where: short stacking energy: -225.819 Base-Backbone interact. energy: 0.618 local terms energy: -209.746894 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -751.276280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.276280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.769658 (E_RNA) where: Base-Base interactions energy: -535.132 where: short stacking energy: -202.739 Base-Backbone interact. energy: 0.001 local terms energy: -216.638585 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -698.864060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.864060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.049166 (E_RNA) where: Base-Base interactions energy: -505.397 where: short stacking energy: -211.761 Base-Backbone interact. energy: -0.196 local terms energy: -194.455912 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -58.746 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -696.326649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.326649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.136887 (E_RNA) where: Base-Base interactions energy: -487.294 where: short stacking energy: -189.838 Base-Backbone interact. energy: -0.678 local terms energy: -209.164827 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -59.608 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: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -708.654350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.654350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.530575 (E_RNA) where: Base-Base interactions energy: -499.250 where: short stacking energy: -201.199 Base-Backbone interact. energy: -0.429 local terms energy: -209.851127 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -64.640 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -668.626642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.626642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.989228 (E_RNA) where: Base-Base interactions energy: -483.991 where: short stacking energy: -191.544 Base-Backbone interact. energy: -0.770 local terms energy: -184.228494 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -55.778 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -657.162181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.162181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.460295 (E_RNA) where: Base-Base interactions energy: -466.538 where: short stacking energy: -196.370 Base-Backbone interact. energy: 1.163 local terms energy: -193.085609 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -790.783052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.783052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.869315 (E_RNA) where: Base-Base interactions energy: -565.207 where: short stacking energy: -222.489 Base-Backbone interact. energy: 0.171 local terms energy: -225.833978 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -773.429816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.429816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.974105 (E_RNA) where: Base-Base interactions energy: -544.979 where: short stacking energy: -230.834 Base-Backbone interact. energy: -0.755 local terms energy: -228.240011 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -748.839560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.839560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.270739 (E_RNA) where: Base-Base interactions energy: -532.500 where: short stacking energy: -220.293 Base-Backbone interact. energy: -0.345 local terms energy: -216.425863 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -756.736059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.736059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.316015 (E_RNA) where: Base-Base interactions energy: -531.636 where: short stacking energy: -206.186 Base-Backbone interact. energy: -0.240 local terms energy: -225.440531 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -727.547128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.547128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.033545 (E_RNA) where: Base-Base interactions energy: -515.831 where: short stacking energy: -198.940 Base-Backbone interact. energy: -0.607 local terms energy: -211.594884 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -64.770 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -699.277796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.277796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.844956 (E_RNA) where: Base-Base interactions energy: -507.632 where: short stacking energy: -202.426 Base-Backbone interact. energy: -0.341 local terms energy: -191.871938 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -51.728 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: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -699.772067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.772067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.228603 (E_RNA) where: Base-Base interactions energy: -496.003 where: short stacking energy: -194.446 Base-Backbone interact. energy: -0.078 local terms energy: -204.147285 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -693.236586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.236586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.750770 (E_RNA) where: Base-Base interactions energy: -496.357 where: short stacking energy: -205.322 Base-Backbone interact. energy: -0.389 local terms energy: -197.004234 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -673.898806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.898806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.381424 (E_RNA) where: Base-Base interactions energy: -480.633 where: short stacking energy: -194.048 Base-Backbone interact. energy: -0.296 local terms energy: -193.452242 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -669.473780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.473780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.211811 (E_RNA) where: Base-Base interactions energy: -476.833 where: short stacking energy: -195.930 Base-Backbone interact. energy: 1.538 local terms energy: -194.917556 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -58.333 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -777.902062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.902062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.479356 (E_RNA) where: Base-Base interactions energy: -555.772 where: short stacking energy: -220.381 Base-Backbone interact. energy: -0.938 local terms energy: -221.769773 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -66.457 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -780.305333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.305333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.840760 (E_RNA) where: Base-Base interactions energy: -552.713 where: short stacking energy: -229.788 Base-Backbone interact. energy: 0.065 local terms energy: -228.192917 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -71.211 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -765.338051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.338051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.158667 (E_RNA) where: Base-Base interactions energy: -536.239 where: short stacking energy: -231.923 Base-Backbone interact. energy: -0.410 local terms energy: -229.509031 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -65.881 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -751.526391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.526391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.919745 (E_RNA) where: Base-Base interactions energy: -538.676 where: short stacking energy: -214.759 Base-Backbone interact. energy: -0.293 local terms energy: -212.950541 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -740.172524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.172524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.437104 (E_RNA) where: Base-Base interactions energy: -529.637 where: short stacking energy: -210.440 Base-Backbone interact. energy: -0.685 local terms energy: -210.115544 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -726.433421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.433421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.056304 (E_RNA) where: Base-Base interactions energy: -520.969 where: short stacking energy: -208.243 Base-Backbone interact. energy: -0.339 local terms energy: -205.748744 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -63.171 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -716.837930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.837930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.246205 (E_RNA) where: Base-Base interactions energy: -509.161 where: short stacking energy: -207.858 Base-Backbone interact. energy: -0.577 local terms energy: -207.507608 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -60.219 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -680.608720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.608720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.800902 (E_RNA) where: Base-Base interactions energy: -485.473 where: short stacking energy: -198.525 Base-Backbone interact. energy: -0.382 local terms energy: -194.945633 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -671.482321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.482321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.022689 (E_RNA) where: Base-Base interactions energy: -475.930 where: short stacking energy: -188.025 Base-Backbone interact. energy: -0.307 local terms energy: -195.785202 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -657.910618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.910618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.832014 (E_RNA) where: Base-Base interactions energy: -470.694 where: short stacking energy: -184.864 Base-Backbone interact. energy: -0.028 local terms energy: -188.109337 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -771.919418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.919418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.055429 (E_RNA) where: Base-Base interactions energy: -556.528 where: short stacking energy: -215.377 Base-Backbone interact. energy: 0.288 local terms energy: -215.814725 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -62.057 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -776.864956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.864956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.082669 (E_RNA) where: Base-Base interactions energy: -548.880 where: short stacking energy: -224.811 Base-Backbone interact. energy: -0.795 local terms energy: -227.407836 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -750.162823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.162823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.556568 (E_RNA) where: Base-Base interactions energy: -532.391 where: short stacking energy: -221.910 Base-Backbone interact. energy: -0.655 local terms energy: -217.511002 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -740.688783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.688783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.671097 (E_RNA) where: Base-Base interactions energy: -516.247 where: short stacking energy: -214.564 Base-Backbone interact. energy: -1.022 local terms energy: -224.402058 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -722.337497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.337497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.110725 (E_RNA) where: Base-Base interactions energy: -517.483 where: short stacking energy: -209.200 Base-Backbone interact. energy: -0.043 local terms energy: -205.584752 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -716.808302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.808302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.104110 (E_RNA) where: Base-Base interactions energy: -524.586 where: short stacking energy: -208.921 Base-Backbone interact. energy: -0.841 local terms energy: -191.677464 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -717.804623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.804623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.572117 (E_RNA) where: Base-Base interactions energy: -509.577 where: short stacking energy: -196.153 Base-Backbone interact. energy: 1.359 local terms energy: -210.354289 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -690.192180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.192180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.869111 (E_RNA) where: Base-Base interactions energy: -501.242 where: short stacking energy: -197.746 Base-Backbone interact. energy: -0.273 local terms energy: -189.354533 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -665.515100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.515100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.991519 (E_RNA) where: Base-Base interactions energy: -469.666 where: short stacking energy: -178.739 Base-Backbone interact. energy: -0.393 local terms energy: -195.932110 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -657.356188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.356188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.715952 (E_RNA) where: Base-Base interactions energy: -472.152 where: short stacking energy: -195.548 Base-Backbone interact. energy: -0.876 local terms energy: -184.687859 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -780.005679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.005679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.756376 (E_RNA) where: Base-Base interactions energy: -550.536 where: short stacking energy: -239.308 Base-Backbone interact. energy: -0.567 local terms energy: -229.653285 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -69.592 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -769.074159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.074159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.175887 (E_RNA) where: Base-Base interactions energy: -553.446 where: short stacking energy: -219.170 Base-Backbone interact. energy: -0.101 local terms energy: -215.629048 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -746.975148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.975148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.230329 (E_RNA) where: Base-Base interactions energy: -542.115 where: short stacking energy: -212.499 Base-Backbone interact. energy: -0.244 local terms energy: -204.870808 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -776.366010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.366010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.613392 (E_RNA) where: Base-Base interactions energy: -555.054 where: short stacking energy: -219.316 Base-Backbone interact. energy: -0.240 local terms energy: -221.319794 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -722.109330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.109330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.792659 (E_RNA) where: Base-Base interactions energy: -510.961 where: short stacking energy: -215.221 Base-Backbone interact. energy: -0.320 local terms energy: -212.512032 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -59.906 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -709.270818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.270818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.668173 (E_RNA) where: Base-Base interactions energy: -513.022 where: short stacking energy: -211.601 Base-Backbone interact. energy: -0.135 local terms energy: -196.511437 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -712.318509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.318509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.647659 (E_RNA) where: Base-Base interactions energy: -509.697 where: short stacking energy: -216.976 Base-Backbone interact. energy: -0.127 local terms energy: -202.824423 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -706.129271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.129271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.387255 (E_RNA) where: Base-Base interactions energy: -515.533 where: short stacking energy: -209.216 Base-Backbone interact. energy: -0.648 local terms energy: -190.206174 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -665.193323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.193323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.929885 (E_RNA) where: Base-Base interactions energy: -478.797 where: short stacking energy: -182.913 Base-Backbone interact. energy: -0.287 local terms energy: -186.845970 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -654.870349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.870349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.693758 (E_RNA) where: Base-Base interactions energy: -480.205 where: short stacking energy: -185.434 Base-Backbone interact. energy: -0.869 local terms energy: -174.619580 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -54.135 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -764.809499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.809499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.132120 (E_RNA) where: Base-Base interactions energy: -538.002 where: short stacking energy: -211.005 Base-Backbone interact. energy: -0.460 local terms energy: -226.670595 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -744.351938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.351938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.953226 (E_RNA) where: Base-Base interactions energy: -529.940 where: short stacking energy: -209.835 Base-Backbone interact. energy: -0.692 local terms energy: -214.320696 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -753.024887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.024887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.322357 (E_RNA) where: Base-Base interactions energy: -537.749 where: short stacking energy: -218.758 Base-Backbone interact. energy: -1.131 local terms energy: -214.442086 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -756.688798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.688798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.861310 (E_RNA) where: Base-Base interactions energy: -527.277 where: short stacking energy: -210.814 Base-Backbone interact. energy: -0.306 local terms energy: -229.278096 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 0.173 (S_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: 127 Temperature: 1.100000 Total energy: -715.469347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.469347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.786712 (E_RNA) where: Base-Base interactions energy: -506.036 where: short stacking energy: -202.880 Base-Backbone interact. energy: -0.355 local terms energy: -209.395981 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -725.483182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.483182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.342216 (E_RNA) where: Base-Base interactions energy: -510.228 where: short stacking energy: -201.851 Base-Backbone interact. energy: -0.039 local terms energy: -216.075211 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -700.822599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.822599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.560412 (E_RNA) where: Base-Base interactions energy: -495.986 where: short stacking energy: -191.526 Base-Backbone interact. energy: -0.096 local terms energy: -205.477480 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -678.677296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.677296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.129919 (E_RNA) where: Base-Base interactions energy: -502.291 where: short stacking energy: -202.141 Base-Backbone interact. energy: -0.594 local terms energy: -176.244375 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -54.411 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -675.938513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.938513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.326027 (E_RNA) where: Base-Base interactions energy: -487.573 where: short stacking energy: -186.087 Base-Backbone interact. energy: -0.635 local terms energy: -188.117847 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -652.447596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.447596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.484060 (E_RNA) where: Base-Base interactions energy: -477.739 where: short stacking energy: -199.430 Base-Backbone interact. energy: -0.997 local terms energy: -174.748215 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -775.350086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.350086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.534902 (E_RNA) where: Base-Base interactions energy: -547.513 where: short stacking energy: -224.396 Base-Backbone interact. energy: -0.241 local terms energy: -227.780560 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -63.934 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -764.601677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.601677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.945642 (E_RNA) where: Base-Base interactions energy: -533.906 where: short stacking energy: -221.244 Base-Backbone interact. energy: 0.041 local terms energy: -231.080082 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -763.093660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.093660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.282361 (E_RNA) where: Base-Base interactions energy: -544.937 where: short stacking energy: -213.512 Base-Backbone interact. energy: -2.136 local terms energy: -216.209614 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -61.376 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -742.144458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.144458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.012317 (E_RNA) where: Base-Base interactions energy: -520.015 where: short stacking energy: -217.737 Base-Backbone interact. energy: -0.504 local terms energy: -222.493522 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -62.461 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -727.319127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.319127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.796610 (E_RNA) where: Base-Base interactions energy: -524.947 where: short stacking energy: -211.101 Base-Backbone interact. energy: -0.736 local terms energy: -202.114305 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -708.357556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.357556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.722649 (E_RNA) where: Base-Base interactions energy: -519.357 where: short stacking energy: -205.061 Base-Backbone interact. energy: 1.077 local terms energy: -190.441769 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -712.142655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.142655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.034499 (E_RNA) where: Base-Base interactions energy: -497.247 where: short stacking energy: -200.290 Base-Backbone interact. energy: -0.385 local terms energy: -215.402702 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -697.751453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.751453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.353074 (E_RNA) where: Base-Base interactions energy: -494.051 where: short stacking energy: -199.890 Base-Backbone interact. energy: -1.395 local terms energy: -202.907139 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -678.060551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.060551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.544797 (E_RNA) where: Base-Base interactions energy: -498.969 where: short stacking energy: -197.605 Base-Backbone interact. energy: -0.470 local terms energy: -179.105533 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -667.153803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.153803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.794863 (E_RNA) where: Base-Base interactions energy: -482.741 where: short stacking energy: -186.657 Base-Backbone interact. energy: -0.149 local terms energy: -184.905442 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -52.597 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -779.475870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.475870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.526083 (E_RNA) where: Base-Base interactions energy: -545.561 where: short stacking energy: -219.529 Base-Backbone interact. energy: -0.426 local terms energy: -233.538727 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -65.784 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: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -778.941435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.941435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.251949 (E_RNA) where: Base-Base interactions energy: -554.494 where: short stacking energy: -220.316 Base-Backbone interact. energy: -2.254 local terms energy: -222.503704 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -734.392632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.392632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.826808 (E_RNA) where: Base-Base interactions energy: -524.865 where: short stacking energy: -212.869 Base-Backbone interact. energy: -0.471 local terms energy: -209.490379 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -62.078 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -747.270252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.270252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.449222 (E_RNA) where: Base-Base interactions energy: -526.466 where: short stacking energy: -219.682 Base-Backbone interact. energy: 0.132 local terms energy: -221.114741 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -65.104 Dist. restrs. and SS energy: 0.179 (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: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -723.835418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.835418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.298329 (E_RNA) where: Base-Base interactions energy: -526.145 where: short stacking energy: -213.524 Base-Backbone interact. energy: -0.822 local terms energy: -197.331429 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -713.874756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.874756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.115917 (E_RNA) where: Base-Base interactions energy: -501.440 where: short stacking energy: -190.358 Base-Backbone interact. energy: -0.203 local terms energy: -212.473045 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -696.343761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.343761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.442685 (E_RNA) where: Base-Base interactions energy: -497.284 where: short stacking energy: -204.530 Base-Backbone interact. energy: 0.569 local terms energy: -200.727539 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -687.453914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.453914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.880249 (E_RNA) where: Base-Base interactions energy: -498.725 where: short stacking energy: -200.728 Base-Backbone interact. energy: -0.019 local terms energy: -189.136177 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -672.492909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.492909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.984081 (E_RNA) where: Base-Base interactions energy: -487.559 where: short stacking energy: -190.516 Base-Backbone interact. energy: 2.071 local terms energy: -187.495922 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -671.898506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.898506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.874516 (E_RNA) where: Base-Base interactions energy: -479.680 where: short stacking energy: -192.687 Base-Backbone interact. energy: 0.414 local terms energy: -193.608857 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -787.349614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.349614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.708391 (E_RNA) where: Base-Base interactions energy: -552.487 where: short stacking energy: -220.943 Base-Backbone interact. energy: -1.975 local terms energy: -233.245888 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -65.590 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -787.499868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.499868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.735782 (E_RNA) where: Base-Base interactions energy: -563.471 where: short stacking energy: -226.309 Base-Backbone interact. energy: -0.539 local terms energy: -223.726519 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -746.820019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.820019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.141420 (E_RNA) where: Base-Base interactions energy: -530.671 where: short stacking energy: -206.745 Base-Backbone interact. energy: -0.983 local terms energy: -215.487413 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -740.194966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.194966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.296317 (E_RNA) where: Base-Base interactions energy: -520.455 where: short stacking energy: -217.420 Base-Backbone interact. energy: -1.100 local terms energy: -218.741128 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -61.163 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -721.106024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.106024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.280588 (E_RNA) where: Base-Base interactions energy: -509.349 where: short stacking energy: -200.365 Base-Backbone interact. energy: -0.513 local terms energy: -211.419100 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -56.198 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -719.191406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.191406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.904061 (E_RNA) where: Base-Base interactions energy: -497.012 where: short stacking energy: -206.288 Base-Backbone interact. energy: -1.475 local terms energy: -221.417171 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -61.360 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -708.343533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.343533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.818896 (E_RNA) where: Base-Base interactions energy: -505.718 where: short stacking energy: -208.902 Base-Backbone interact. energy: 0.182 local terms energy: -203.283509 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -59.272 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -690.045107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.045107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.445989 (E_RNA) where: Base-Base interactions energy: -496.765 where: short stacking energy: -194.820 Base-Backbone interact. energy: 1.132 local terms energy: -194.812797 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -670.746870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.746870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.364079 (E_RNA) where: Base-Base interactions energy: -486.679 where: short stacking energy: -200.957 Base-Backbone interact. energy: -0.314 local terms energy: -184.371527 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -643.429808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.429808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.118959 (E_RNA) where: Base-Base interactions energy: -471.242 where: short stacking energy: -186.010 Base-Backbone interact. energy: -0.570 local terms energy: -172.306729 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -792.101602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.101602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.608657 (E_RNA) where: Base-Base interactions energy: -554.082 where: short stacking energy: -214.188 Base-Backbone interact. energy: -1.146 local terms energy: -237.380959 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -66.142 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -778.491681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.491681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.614526 (E_RNA) where: Base-Base interactions energy: -559.396 where: short stacking energy: -218.278 Base-Backbone interact. energy: -1.359 local terms energy: -217.858983 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -67.515 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -746.796585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.796585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.208655 (E_RNA) where: Base-Base interactions energy: -530.543 where: short stacking energy: -222.053 Base-Backbone interact. energy: -1.135 local terms energy: -215.531193 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -755.930748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.930748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.815960 (E_RNA) where: Base-Base interactions energy: -541.232 where: short stacking energy: -229.307 Base-Backbone interact. energy: -0.152 local terms energy: -215.431887 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -64.297 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -729.782174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.782174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.077884 (E_RNA) where: Base-Base interactions energy: -531.601 where: short stacking energy: -210.654 Base-Backbone interact. energy: 0.167 local terms energy: -198.644647 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -57.079 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -706.620702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.620702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.344574 (E_RNA) where: Base-Base interactions energy: -514.129 where: short stacking energy: -210.615 Base-Backbone interact. energy: -0.491 local terms energy: -192.724874 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -57.781 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -705.075606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.075606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.632527 (E_RNA) where: Base-Base interactions energy: -513.473 where: short stacking energy: -214.013 Base-Backbone interact. energy: 0.587 local terms energy: -192.746168 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -676.977948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.977948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.463224 (E_RNA) where: Base-Base interactions energy: -501.106 where: short stacking energy: -197.876 Base-Backbone interact. energy: 0.033 local terms energy: -176.390878 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -58.351 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -661.865655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.865655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.299508 (E_RNA) where: Base-Base interactions energy: -489.651 where: short stacking energy: -190.471 Base-Backbone interact. energy: -0.570 local terms energy: -172.078277 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -648.780002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.780002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.869308 (E_RNA) where: Base-Base interactions energy: -471.189 where: short stacking energy: -182.236 Base-Backbone interact. energy: -0.265 local terms energy: -178.414739 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -53.631 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -791.854049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.854049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.085022 (E_RNA) where: Base-Base interactions energy: -568.983 where: short stacking energy: -216.811 Base-Backbone interact. energy: -1.870 local terms energy: -221.231624 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -772.236004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.236004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.722042 (E_RNA) where: Base-Base interactions energy: -551.840 where: short stacking energy: -222.278 Base-Backbone interact. energy: -0.042 local terms energy: -220.839674 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -752.149752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.149752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.360920 (E_RNA) where: Base-Base interactions energy: -526.024 where: short stacking energy: -223.184 Base-Backbone interact. energy: -0.404 local terms energy: -225.932504 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -727.911209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.911209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.101762 (E_RNA) where: Base-Base interactions energy: -518.346 where: short stacking energy: -212.286 Base-Backbone interact. energy: 2.196 local terms energy: -211.952230 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. 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: -735.190939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.190939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.376297 (E_RNA) where: Base-Base interactions energy: -520.581 where: short stacking energy: -208.416 Base-Backbone interact. energy: -0.910 local terms energy: -213.886036 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -733.457435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.457435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.887522 (E_RNA) where: Base-Base interactions energy: -525.577 where: short stacking energy: -209.668 Base-Backbone interact. energy: -1.444 local terms energy: -206.866970 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -703.121752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.121752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.408921 (E_RNA) where: Base-Base interactions energy: -500.322 where: short stacking energy: -202.647 Base-Backbone interact. energy: -0.462 local terms energy: -202.625127 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -697.079457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.079457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.768000 (E_RNA) where: Base-Base interactions energy: -501.598 where: short stacking energy: -201.664 Base-Backbone interact. energy: -0.930 local terms energy: -195.239515 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -654.672703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.672703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.901331 (E_RNA) where: Base-Base interactions energy: -462.629 where: short stacking energy: -178.748 Base-Backbone interact. energy: -0.538 local terms energy: -191.735077 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -54.390 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -675.623891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.623891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.280457 (E_RNA) where: Base-Base interactions energy: -481.240 where: short stacking energy: -191.128 Base-Backbone interact. energy: 0.701 local terms energy: -195.741007 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -784.708987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.708987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.231939 (E_RNA) where: Base-Base interactions energy: -557.329 where: short stacking energy: -215.945 Base-Backbone interact. energy: -1.902 local terms energy: -226.001674 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -757.764289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.764289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.049347 (E_RNA) where: Base-Base interactions energy: -537.981 where: short stacking energy: -221.897 Base-Backbone interact. energy: -0.436 local terms energy: -219.631691 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -758.152275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.152275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.789417 (E_RNA) where: Base-Base interactions energy: -529.070 where: short stacking energy: -223.167 Base-Backbone interact. energy: -0.627 local terms energy: -229.092861 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -67.456 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -741.252988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.252988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.499141 (E_RNA) where: Base-Base interactions energy: -538.040 where: short stacking energy: -222.533 Base-Backbone interact. energy: -0.798 local terms energy: -202.660316 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -727.220947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.220947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.361861 (E_RNA) where: Base-Base interactions energy: -505.430 where: short stacking energy: -201.483 Base-Backbone interact. energy: -1.235 local terms energy: -221.696486 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -721.092930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.092930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.567429 (E_RNA) where: Base-Base interactions energy: -515.021 where: short stacking energy: -211.807 Base-Backbone interact. energy: -0.293 local terms energy: -206.252654 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -699.593515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.593515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.150910 (E_RNA) where: Base-Base interactions energy: -495.189 where: short stacking energy: -209.208 Base-Backbone interact. energy: -0.133 local terms energy: -204.829034 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -59.866 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -699.758291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.758291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.379138 (E_RNA) where: Base-Base interactions energy: -509.804 where: short stacking energy: -207.922 Base-Backbone interact. energy: -0.506 local terms energy: -190.068757 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -63.576 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -669.711836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.711836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.668080 (E_RNA) where: Base-Base interactions energy: -465.332 where: short stacking energy: -183.858 Base-Backbone interact. energy: -0.027 local terms energy: -205.309696 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -661.498694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.498694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.352494 (E_RNA) where: Base-Base interactions energy: -478.875 where: short stacking energy: -194.021 Base-Backbone interact. energy: 0.583 local terms energy: -184.059632 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -57.432 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -785.040965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.040965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.292169 (E_RNA) where: Base-Base interactions energy: -561.249 where: short stacking energy: -216.428 Base-Backbone interact. energy: -2.147 local terms energy: -221.896158 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -774.950468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.950468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.136148 (E_RNA) where: Base-Base interactions energy: -538.733 where: short stacking energy: -222.563 Base-Backbone interact. energy: -0.322 local terms energy: -236.081258 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -763.411505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.411505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.624767 (E_RNA) where: Base-Base interactions energy: -545.985 where: short stacking energy: -223.657 Base-Backbone interact. energy: -0.503 local terms energy: -217.136729 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -737.578129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.578129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.767463 (E_RNA) where: Base-Base interactions energy: -526.319 where: short stacking energy: -211.892 Base-Backbone interact. energy: 0.631 local terms energy: -212.079999 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -743.311401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.311401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.192253 (E_RNA) where: Base-Base interactions energy: -544.137 where: short stacking energy: -217.071 Base-Backbone interact. energy: 0.439 local terms energy: -200.493474 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -713.463259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.463259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.821515 (E_RNA) where: Base-Base interactions energy: -525.201 where: short stacking energy: -214.470 Base-Backbone interact. energy: -0.224 local terms energy: -189.396615 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -60.716 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: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -704.102164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.102164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.080893 (E_RNA) where: Base-Base interactions energy: -505.914 where: short stacking energy: -195.379 Base-Backbone interact. energy: -0.187 local terms energy: -198.979265 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -54.772 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -689.327956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.327956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.702575 (E_RNA) where: Base-Base interactions energy: -489.366 where: short stacking energy: -202.195 Base-Backbone interact. energy: -0.158 local terms energy: -200.178633 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -678.070643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.070643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.576752 (E_RNA) where: Base-Base interactions energy: -483.626 where: short stacking energy: -196.218 Base-Backbone interact. energy: -0.732 local terms energy: -194.219001 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -647.699928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.699928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.263814 (E_RNA) where: Base-Base interactions energy: -461.834 where: short stacking energy: -185.234 Base-Backbone interact. energy: -1.302 local terms energy: -185.127415 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -55.126 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -788.622812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.622812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.816500 (E_RNA) where: Base-Base interactions energy: -567.885 where: short stacking energy: -219.816 Base-Backbone interact. energy: -0.942 local terms energy: -219.989371 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -60.239 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -772.787393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.787393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.286163 (E_RNA) where: Base-Base interactions energy: -542.846 where: short stacking energy: -221.020 Base-Backbone interact. energy: -0.374 local terms energy: -230.065671 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -758.193265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.193265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.635848 (E_RNA) where: Base-Base interactions energy: -538.509 where: short stacking energy: -211.393 Base-Backbone interact. energy: -0.808 local terms energy: -219.319540 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -61.328 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -754.277331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.277331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.589953 (E_RNA) where: Base-Base interactions energy: -532.359 where: short stacking energy: -204.289 Base-Backbone interact. energy: -1.233 local terms energy: -220.998093 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -62.221 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -738.435225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.435225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.844441 (E_RNA) where: Base-Base interactions energy: -524.342 where: short stacking energy: -204.721 Base-Backbone interact. energy: -0.104 local terms energy: -215.398658 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -60.632 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: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -719.466508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.466508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.766446 (E_RNA) where: Base-Base interactions energy: -511.793 where: short stacking energy: -211.720 Base-Backbone interact. energy: -0.250 local terms energy: -208.723197 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -63.668 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -716.898980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.898980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.015108 (E_RNA) where: Base-Base interactions energy: -502.115 where: short stacking energy: -199.314 Base-Backbone interact. energy: 0.301 local terms energy: -215.201413 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -684.430462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.430462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.874412 (E_RNA) where: Base-Base interactions energy: -495.289 where: short stacking energy: -198.471 Base-Backbone interact. energy: -1.168 local terms energy: -188.417534 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -58.560 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -669.826969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.826969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.063156 (E_RNA) where: Base-Base interactions energy: -469.448 where: short stacking energy: -194.569 Base-Backbone interact. energy: -0.437 local terms energy: -201.178135 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -55.369 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -668.000163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.000163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.769149 (E_RNA) where: Base-Base interactions energy: -475.479 where: short stacking energy: -190.287 Base-Backbone interact. energy: 2.381 local terms energy: -195.671717 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -776.433227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.433227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.935978 (E_RNA) where: Base-Base interactions energy: -543.950 where: short stacking energy: -218.986 Base-Backbone interact. energy: -1.034 local terms energy: -231.952127 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -781.346022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.346022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.913887 (E_RNA) where: Base-Base interactions energy: -556.610 where: short stacking energy: -220.315 Base-Backbone interact. energy: -1.083 local terms energy: -224.221375 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -63.890 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -754.947867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.947867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.155319 (E_RNA) where: Base-Base interactions energy: -527.722 where: short stacking energy: -219.870 Base-Backbone interact. energy: -0.441 local terms energy: -226.992703 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -60.641 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -748.605583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.605583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.019883 (E_RNA) where: Base-Base interactions energy: -535.151 where: short stacking energy: -209.027 Base-Backbone interact. energy: -0.311 local terms energy: -213.558738 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -62.681 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -717.893665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.893665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.452708 (E_RNA) where: Base-Base interactions energy: -516.591 where: short stacking energy: -212.764 Base-Backbone interact. energy: -0.642 local terms energy: -201.219345 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -702.910790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.910790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.566097 (E_RNA) where: Base-Base interactions energy: -507.429 where: short stacking energy: -207.312 Base-Backbone interact. energy: -0.309 local terms energy: -195.828352 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -682.472531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.472531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.191254 (E_RNA) where: Base-Base interactions energy: -476.596 where: short stacking energy: -177.759 Base-Backbone interact. energy: 0.017 local terms energy: -206.612692 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -681.057667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.057667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.679151 (E_RNA) where: Base-Base interactions energy: -487.809 where: short stacking energy: -198.448 Base-Backbone interact. energy: -0.398 local terms energy: -193.471673 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -57.969 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -675.374438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.374438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.913512 (E_RNA) where: Base-Base interactions energy: -490.188 where: short stacking energy: -203.960 Base-Backbone interact. energy: -0.470 local terms energy: -185.255311 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -58.592 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -654.630314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.630314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.553045 (E_RNA) where: Base-Base interactions energy: -470.878 where: short stacking energy: -183.081 Base-Backbone interact. energy: -0.522 local terms energy: -184.153712 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -785.882807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.882807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.130668 (E_RNA) where: Base-Base interactions energy: -556.100 where: short stacking energy: -234.576 Base-Backbone interact. energy: -0.281 local terms energy: -229.749691 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -781.602570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.602570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.990969 (E_RNA) where: Base-Base interactions energy: -552.251 where: short stacking energy: -217.835 Base-Backbone interact. energy: -0.288 local terms energy: -229.452362 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -762.278492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.278492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.754585 (E_RNA) where: Base-Base interactions energy: -531.325 where: short stacking energy: -226.455 Base-Backbone interact. energy: -0.435 local terms energy: -230.994789 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -760.753303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.753303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.486227 (E_RNA) where: Base-Base interactions energy: -531.509 where: short stacking energy: -222.505 Base-Backbone interact. energy: -0.107 local terms energy: -229.869751 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -68.224 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -723.296756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.296756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.135289 (E_RNA) where: Base-Base interactions energy: -513.779 where: short stacking energy: -204.535 Base-Backbone interact. energy: -0.567 local terms energy: -209.789872 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -713.337927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.337927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.680596 (E_RNA) where: Base-Base interactions energy: -511.018 where: short stacking energy: -209.478 Base-Backbone interact. energy: -0.323 local terms energy: -202.339567 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -683.482137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.482137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.131426 (E_RNA) where: Base-Base interactions energy: -488.404 where: short stacking energy: -193.314 Base-Backbone interact. energy: -0.091 local terms energy: -195.636966 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -687.326777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.326777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.952869 (E_RNA) where: Base-Base interactions energy: -496.857 where: short stacking energy: -197.225 Base-Backbone interact. energy: -0.337 local terms energy: -190.758689 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -56.754 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -669.001271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.001271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.929690 (E_RNA) where: Base-Base interactions energy: -483.381 where: short stacking energy: -191.465 Base-Backbone interact. energy: -0.237 local terms energy: -186.311442 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -657.887144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.887144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.199888 (E_RNA) where: Base-Base interactions energy: -465.182 where: short stacking energy: -185.348 Base-Backbone interact. energy: 0.951 local terms energy: -194.969049 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -56.278 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: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -802.091089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.091089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.579003 (E_RNA) where: Base-Base interactions energy: -557.901 where: short stacking energy: -220.034 Base-Backbone interact. energy: -1.138 local terms energy: -243.539934 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -63.554 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -774.155630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.155630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.625350 (E_RNA) where: Base-Base interactions energy: -536.738 where: short stacking energy: -220.765 Base-Backbone interact. energy: -0.934 local terms energy: -236.952609 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -67.817 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -757.367847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.367847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.709599 (E_RNA) where: Base-Base interactions energy: -531.041 where: short stacking energy: -223.752 Base-Backbone interact. energy: -1.609 local terms energy: -225.059629 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -67.837 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -761.059606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.059606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.804263 (E_RNA) where: Base-Base interactions energy: -532.565 where: short stacking energy: -231.164 Base-Backbone interact. energy: -2.044 local terms energy: -227.195249 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -70.249 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -719.548760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.548760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.117748 (E_RNA) where: Base-Base interactions energy: -511.208 where: short stacking energy: -202.394 Base-Backbone interact. energy: -1.323 local terms energy: -207.587197 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -57.372 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -718.047175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.047175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.655726 (E_RNA) where: Base-Base interactions energy: -506.150 where: short stacking energy: -217.079 Base-Backbone interact. energy: -0.473 local terms energy: -212.032462 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -684.625127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.625127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.429850 (E_RNA) where: Base-Base interactions energy: -476.355 where: short stacking energy: -196.949 Base-Backbone interact. energy: -0.536 local terms energy: -210.538466 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -60.327 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: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -700.885579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.885579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.390572 (E_RNA) where: Base-Base interactions energy: -513.345 where: short stacking energy: -192.408 Base-Backbone interact. energy: 5.302 local terms energy: -193.347540 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -673.090790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.090790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.288616 (E_RNA) where: Base-Base interactions energy: -496.103 where: short stacking energy: -199.150 Base-Backbone interact. energy: -0.661 local terms energy: -177.524806 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -56.754 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -662.894173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.894173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.637891 (E_RNA) where: Base-Base interactions energy: -486.367 where: short stacking energy: -184.197 Base-Backbone interact. energy: -0.799 local terms energy: -177.471546 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -46.100 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -785.505814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.505814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.759604 (E_RNA) where: Base-Base interactions energy: -553.262 where: short stacking energy: -222.221 Base-Backbone interact. energy: 0.738 local terms energy: -233.235224 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -776.173787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.173787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.376774 (E_RNA) where: Base-Base interactions energy: -546.359 where: short stacking energy: -228.454 Base-Backbone interact. energy: -0.533 local terms energy: -229.484603 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -70.465 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -767.813385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.813385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.042012 (E_RNA) where: Base-Base interactions energy: -538.615 where: short stacking energy: -217.033 Base-Backbone interact. energy: -0.609 local terms energy: -228.817415 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -66.973 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -748.653167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.653167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.002381 (E_RNA) where: Base-Base interactions energy: -534.255 where: short stacking energy: -214.389 Base-Backbone interact. energy: -1.169 local terms energy: -213.578462 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -58.307 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -715.410431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.410431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.134872 (E_RNA) where: Base-Base interactions energy: -507.122 where: short stacking energy: -205.426 Base-Backbone interact. energy: -0.381 local terms energy: -208.631847 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -61.353 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -727.803418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.803418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.379149 (E_RNA) where: Base-Base interactions energy: -523.559 where: short stacking energy: -213.700 Base-Backbone interact. energy: 0.572 local terms energy: -205.391839 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -694.280510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.280510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.089771 (E_RNA) where: Base-Base interactions energy: -501.095 where: short stacking energy: -203.896 Base-Backbone interact. energy: -1.025 local terms energy: -192.969376 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -694.806121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.806121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.967516 (E_RNA) where: Base-Base interactions energy: -494.259 where: short stacking energy: -202.296 Base-Backbone interact. energy: -0.895 local terms energy: -200.813530 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -672.868930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.868930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.767397 (E_RNA) where: Base-Base interactions energy: -471.154 where: short stacking energy: -184.234 Base-Backbone interact. energy: -0.439 local terms energy: -202.174919 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -57.351 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -668.879908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.879908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.138882 (E_RNA) where: Base-Base interactions energy: -483.348 where: short stacking energy: -192.644 Base-Backbone interact. energy: -0.524 local terms energy: -186.267153 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -56.215 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: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -781.378281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.378281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.131298 (E_RNA) where: Base-Base interactions energy: -552.920 where: short stacking energy: -222.184 Base-Backbone interact. energy: -0.833 local terms energy: -228.377946 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -771.361943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.361943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.838854 (E_RNA) where: Base-Base interactions energy: -546.175 where: short stacking energy: -222.088 Base-Backbone interact. energy: -0.521 local terms energy: -225.143433 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -70.536 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -768.325190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.325190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.911255 (E_RNA) where: Base-Base interactions energy: -542.392 where: short stacking energy: -220.446 Base-Backbone interact. energy: -0.964 local terms energy: -225.555317 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -63.808 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -741.099172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.099172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.334516 (E_RNA) where: Base-Base interactions energy: -518.867 where: short stacking energy: -202.957 Base-Backbone interact. energy: -0.434 local terms energy: -222.033606 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -724.917943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.917943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.352820 (E_RNA) where: Base-Base interactions energy: -513.608 where: short stacking energy: -212.162 Base-Backbone interact. energy: -0.230 local terms energy: -211.514541 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -69.049 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -709.950373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.950373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.426587 (E_RNA) where: Base-Base interactions energy: -498.526 where: short stacking energy: -191.638 Base-Backbone interact. energy: -1.098 local terms energy: -210.802607 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -702.996483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.996483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.436611 (E_RNA) where: Base-Base interactions energy: -507.035 where: short stacking energy: -202.994 Base-Backbone interact. energy: -0.677 local terms energy: -195.723679 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -58.018 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -682.503950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.503950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.197909 (E_RNA) where: Base-Base interactions energy: -486.527 where: short stacking energy: -208.923 Base-Backbone interact. energy: -0.604 local terms energy: -196.066645 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -61.807 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -690.906154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.906154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.382808 (E_RNA) where: Base-Base interactions energy: -487.757 where: short stacking energy: -192.253 Base-Backbone interact. energy: -1.365 local terms energy: -202.260996 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -57.484 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -653.876643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.876643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.360244 (E_RNA) where: Base-Base interactions energy: -477.703 where: short stacking energy: -194.209 Base-Backbone interact. energy: 1.827 local terms energy: -178.484662 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -781.788666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.788666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.864727 (E_RNA) where: Base-Base interactions energy: -551.218 where: short stacking energy: -219.155 Base-Backbone interact. energy: -0.478 local terms energy: -230.167990 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -777.109150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.109150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.380342 (E_RNA) where: Base-Base interactions energy: -540.991 where: short stacking energy: -232.200 Base-Backbone interact. energy: -0.005 local terms energy: -236.385157 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -770.908242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.908242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.149099 (E_RNA) where: Base-Base interactions energy: -547.326 where: short stacking energy: -222.059 Base-Backbone interact. energy: -1.113 local terms energy: -222.710120 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -67.678 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -752.676044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.676044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.048118 (E_RNA) where: Base-Base interactions energy: -532.516 where: short stacking energy: -226.635 Base-Backbone interact. energy: 0.615 local terms energy: -221.147240 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -734.340118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.340118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.760700 (E_RNA) where: Base-Base interactions energy: -517.895 where: short stacking energy: -214.512 Base-Backbone interact. energy: -0.019 local terms energy: -216.846787 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -715.409985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.409985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.796926 (E_RNA) where: Base-Base interactions energy: -515.091 where: short stacking energy: -203.026 Base-Backbone interact. energy: -0.296 local terms energy: -200.410654 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -60.276 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -700.561594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.561594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.815942 (E_RNA) where: Base-Base interactions energy: -498.203 where: short stacking energy: -198.349 Base-Backbone interact. energy: -0.114 local terms energy: -202.498264 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -64.092 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -717.601788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.601788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.153259 (E_RNA) where: Base-Base interactions energy: -537.212 where: short stacking energy: -216.309 Base-Backbone interact. energy: -0.058 local terms energy: -180.883098 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -674.306845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.306845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.699910 (E_RNA) where: Base-Base interactions energy: -473.776 where: short stacking energy: -181.957 Base-Backbone interact. energy: -0.055 local terms energy: -200.869024 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -667.949358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.949358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.294045 (E_RNA) where: Base-Base interactions energy: -493.611 where: short stacking energy: -202.284 Base-Backbone interact. energy: 0.127 local terms energy: -174.809913 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -60.135 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -797.764604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.764604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.243125 (E_RNA) where: Base-Base interactions energy: -553.242 where: short stacking energy: -233.544 Base-Backbone interact. energy: 0.228 local terms energy: -245.229012 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -762.124422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.124422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.379532 (E_RNA) where: Base-Base interactions energy: -537.052 where: short stacking energy: -218.205 Base-Backbone interact. energy: -0.128 local terms energy: -225.199696 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -63.685 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -783.254609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.254609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.533040 (E_RNA) where: Base-Base interactions energy: -560.082 where: short stacking energy: -220.584 Base-Backbone interact. energy: -0.997 local terms energy: -222.454034 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -63.606 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -743.831826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.831826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.209917 (E_RNA) where: Base-Base interactions energy: -534.793 where: short stacking energy: -207.697 Base-Backbone interact. energy: -0.331 local terms energy: -209.086332 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -62.954 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -729.080470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.080470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.565679 (E_RNA) where: Base-Base interactions energy: -522.919 where: short stacking energy: -209.858 Base-Backbone interact. energy: -0.072 local terms energy: -206.574561 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -57.355 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -703.553934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.553934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.579118 (E_RNA) where: Base-Base interactions energy: -504.502 where: short stacking energy: -201.142 Base-Backbone interact. energy: 0.734 local terms energy: -200.811728 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -709.554992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.554992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.122647 (E_RNA) where: Base-Base interactions energy: -510.506 where: short stacking energy: -200.091 Base-Backbone interact. energy: -0.608 local terms energy: -199.008511 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -677.585808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.585808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.291159 (E_RNA) where: Base-Base interactions energy: -487.097 where: short stacking energy: -206.007 Base-Backbone interact. energy: 1.099 local terms energy: -192.292422 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -660.565166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.565166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.886069 (E_RNA) where: Base-Base interactions energy: -469.903 where: short stacking energy: -197.196 Base-Backbone interact. energy: -0.299 local terms energy: -192.683585 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -57.089 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: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -661.815904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.815904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.447808 (E_RNA) where: Base-Base interactions energy: -484.235 where: short stacking energy: -187.612 Base-Backbone interact. energy: 0.206 local terms energy: -178.418624 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -784.223715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.223715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.501219 (E_RNA) where: Base-Base interactions energy: -551.804 where: short stacking energy: -230.523 Base-Backbone interact. energy: -0.897 local terms energy: -231.800147 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -69.155 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -786.692870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.692870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.131554 (E_RNA) where: Base-Base interactions energy: -552.603 where: short stacking energy: -229.527 Base-Backbone interact. energy: -0.542 local terms energy: -233.986195 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -764.166958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.166958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.589469 (E_RNA) where: Base-Base interactions energy: -545.079 where: short stacking energy: -211.199 Base-Backbone interact. energy: 0.431 local terms energy: -219.941895 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -59.498 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -750.806594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.806594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.423708 (E_RNA) where: Base-Base interactions energy: -524.118 where: short stacking energy: -218.977 Base-Backbone interact. energy: -0.675 local terms energy: -226.630244 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -63.661 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -717.168654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.168654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.672056 (E_RNA) where: Base-Base interactions energy: -516.973 where: short stacking energy: -215.313 Base-Backbone interact. energy: 0.760 local terms energy: -201.459144 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -59.434 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -727.683054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.683054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.139539 (E_RNA) where: Base-Base interactions energy: -515.369 where: short stacking energy: -215.324 Base-Backbone interact. energy: -0.123 local terms energy: -212.647839 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -702.541758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.541758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.265082 (E_RNA) where: Base-Base interactions energy: -493.561 where: short stacking energy: -206.262 Base-Backbone interact. energy: -0.715 local terms energy: -208.989247 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -677.157477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.157477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.101987 (E_RNA) where: Base-Base interactions energy: -488.878 where: short stacking energy: -192.696 Base-Backbone interact. energy: 2.022 local terms energy: -191.246224 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -55.478 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -671.831001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.831001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.661572 (E_RNA) where: Base-Base interactions energy: -479.256 where: short stacking energy: -184.650 Base-Backbone interact. energy: -1.143 local terms energy: -192.262721 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -649.043807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.043807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.214530 (E_RNA) where: Base-Base interactions energy: -485.463 where: short stacking energy: -187.347 Base-Backbone interact. energy: -0.550 local terms energy: -163.201632 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -784.667069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.667069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.972136 (E_RNA) where: Base-Base interactions energy: -555.956 where: short stacking energy: -233.017 Base-Backbone interact. energy: -0.003 local terms energy: -229.013171 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -779.843367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.843367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.092572 (E_RNA) where: Base-Base interactions energy: -555.228 where: short stacking energy: -225.712 Base-Backbone interact. energy: 0.958 local terms energy: -225.822412 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -68.360 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -770.184842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.184842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.714951 (E_RNA) where: Base-Base interactions energy: -537.971 where: short stacking energy: -218.605 Base-Backbone interact. energy: -0.620 local terms energy: -232.123689 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -64.680 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -752.463217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.463217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.090752 (E_RNA) where: Base-Base interactions energy: -530.595 where: short stacking energy: -216.385 Base-Backbone interact. energy: -0.744 local terms energy: -221.752266 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -65.940 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -720.441263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.441263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.031229 (E_RNA) where: Base-Base interactions energy: -513.497 where: short stacking energy: -197.690 Base-Backbone interact. energy: -0.487 local terms energy: -207.047089 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -702.512901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.512901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.132593 (E_RNA) where: Base-Base interactions energy: -502.236 where: short stacking energy: -208.932 Base-Backbone interact. energy: -0.127 local terms energy: -200.769538 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -713.764284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.764284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.431207 (E_RNA) where: Base-Base interactions energy: -507.153 where: short stacking energy: -203.254 Base-Backbone interact. energy: -0.294 local terms energy: -206.984792 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -685.078171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.078171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.631047 (E_RNA) where: Base-Base interactions energy: -484.135 where: short stacking energy: -197.230 Base-Backbone interact. energy: -0.149 local terms energy: -201.346996 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -668.005919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.005919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.726470 (E_RNA) where: Base-Base interactions energy: -484.535 where: short stacking energy: -200.382 Base-Backbone interact. energy: -0.293 local terms energy: -183.899117 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -653.900436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.900436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.588481 (E_RNA) where: Base-Base interactions energy: -472.506 where: short stacking energy: -179.218 Base-Backbone interact. energy: -1.585 local terms energy: -180.497277 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -59.001 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -787.828648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.828648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.981578 (E_RNA) where: Base-Base interactions energy: -556.394 where: short stacking energy: -236.047 Base-Backbone interact. energy: -0.007 local terms energy: -231.580533 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -67.892 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -781.420660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.420660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.546607 (E_RNA) where: Base-Base interactions energy: -553.544 where: short stacking energy: -227.276 Base-Backbone interact. energy: 1.708 local terms energy: -229.709848 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -67.896 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -761.045191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.045191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.391025 (E_RNA) where: Base-Base interactions energy: -536.632 where: short stacking energy: -220.504 Base-Backbone interact. energy: -1.935 local terms energy: -222.824319 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -66.709 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -733.543459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.543459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.872075 (E_RNA) where: Base-Base interactions energy: -519.586 where: short stacking energy: -201.290 Base-Backbone interact. energy: 3.967 local terms energy: -218.253389 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -728.613661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.613661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.685890 (E_RNA) where: Base-Base interactions energy: -507.364 where: short stacking energy: -210.704 Base-Backbone interact. energy: -0.216 local terms energy: -222.106035 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -64.760 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -731.499526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.499526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.029732 (E_RNA) where: Base-Base interactions energy: -522.253 where: short stacking energy: -220.007 Base-Backbone interact. energy: 0.082 local terms energy: -209.859366 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -62.950 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -711.997062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.997062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.728468 (E_RNA) where: Base-Base interactions energy: -500.872 where: short stacking energy: -200.062 Base-Backbone interact. energy: -0.509 local terms energy: -211.346715 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -56.308 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -670.537407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.537407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.016789 (E_RNA) where: Base-Base interactions energy: -479.508 where: short stacking energy: -186.802 Base-Backbone interact. energy: 0.286 local terms energy: -191.795461 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -683.148129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.148129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.222820 (E_RNA) where: Base-Base interactions energy: -488.127 where: short stacking energy: -195.253 Base-Backbone interact. energy: -0.464 local terms energy: -195.632604 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -52.587 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: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -662.116576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.116576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.703878 (E_RNA) where: Base-Base interactions energy: -473.407 where: short stacking energy: -177.383 Base-Backbone interact. energy: -0.690 local terms energy: -188.607593 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -54.358 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -781.222972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.222972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.747426 (E_RNA) where: Base-Base interactions energy: -539.000 where: short stacking energy: -222.723 Base-Backbone interact. energy: -0.517 local terms energy: -242.231203 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -766.490674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.490674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.832044 (E_RNA) where: Base-Base interactions energy: -534.006 where: short stacking energy: -221.312 Base-Backbone interact. energy: -0.939 local terms energy: -231.887007 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -66.990 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -763.726653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.726653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.130027 (E_RNA) where: Base-Base interactions energy: -537.079 where: short stacking energy: -229.049 Base-Backbone interact. energy: -0.382 local terms energy: -226.668106 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -67.009 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -744.884849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.884849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.407100 (E_RNA) where: Base-Base interactions energy: -537.682 where: short stacking energy: -210.007 Base-Backbone interact. energy: 4.159 local terms energy: -211.883887 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -726.850053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.850053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.348739 (E_RNA) where: Base-Base interactions energy: -517.305 where: short stacking energy: -208.810 Base-Backbone interact. energy: -1.340 local terms energy: -208.703865 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -61.504 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -717.427313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.427313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.527280 (E_RNA) where: Base-Base interactions energy: -498.052 where: short stacking energy: -211.239 Base-Backbone interact. energy: -0.903 local terms energy: -219.573011 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -682.862839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.862839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.517059 (E_RNA) where: Base-Base interactions energy: -500.199 where: short stacking energy: -201.565 Base-Backbone interact. energy: -0.140 local terms energy: -183.178885 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -701.989266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.989266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.716762 (E_RNA) where: Base-Base interactions energy: -495.239 where: short stacking energy: -206.717 Base-Backbone interact. energy: -0.009 local terms energy: -207.467993 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -63.623 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -675.363214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.363214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.536731 (E_RNA) where: Base-Base interactions energy: -485.103 where: short stacking energy: -194.497 Base-Backbone interact. energy: 1.999 local terms energy: -193.432535 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -58.305 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -657.350289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.350289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.394021 (E_RNA) where: Base-Base interactions energy: -469.822 where: short stacking energy: -187.044 Base-Backbone interact. energy: -1.201 local terms energy: -187.370817 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -781.946634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.946634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.368895 (E_RNA) where: Base-Base interactions energy: -550.053 where: short stacking energy: -225.542 Base-Backbone interact. energy: -0.686 local terms energy: -231.629357 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -756.683030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.683030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.897401 (E_RNA) where: Base-Base interactions energy: -533.531 where: short stacking energy: -220.646 Base-Backbone interact. energy: 0.248 local terms energy: -223.614011 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -65.149 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -748.793736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.793736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.811034 (E_RNA) where: Base-Base interactions energy: -541.184 where: short stacking energy: -216.212 Base-Backbone interact. energy: 0.864 local terms energy: -208.490822 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -746.422800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.422800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.898198 (E_RNA) where: Base-Base interactions energy: -520.831 where: short stacking energy: -217.735 Base-Backbone interact. energy: -0.926 local terms energy: -225.140912 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -64.666 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -727.840505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.840505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.168370 (E_RNA) where: Base-Base interactions energy: -527.747 where: short stacking energy: -217.221 Base-Backbone interact. energy: -1.300 local terms energy: -199.121239 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -61.269 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -716.833880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.833880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.397753 (E_RNA) where: Base-Base interactions energy: -503.828 where: short stacking energy: -212.659 Base-Backbone interact. energy: -0.061 local terms energy: -213.508192 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -62.581 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -691.690174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.690174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.952026 (E_RNA) where: Base-Base interactions energy: -492.676 where: short stacking energy: -202.852 Base-Backbone interact. energy: 3.380 local terms energy: -202.656655 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -701.876488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.876488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.211182 (E_RNA) where: Base-Base interactions energy: -502.185 where: short stacking energy: -207.824 Base-Backbone interact. energy: -0.190 local terms energy: -200.836115 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -57.156 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -674.039872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.039872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.321975 (E_RNA) where: Base-Base interactions energy: -480.425 where: short stacking energy: -189.118 Base-Backbone interact. energy: -0.447 local terms energy: -193.449048 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -54.441 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -666.001208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.001208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.868617 (E_RNA) where: Base-Base interactions energy: -474.348 where: short stacking energy: -183.111 Base-Backbone interact. energy: -0.547 local terms energy: -191.973492 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -784.834271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.834271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.205812 (E_RNA) where: Base-Base interactions energy: -546.043 where: short stacking energy: -236.255 Base-Backbone interact. energy: -1.057 local terms energy: -238.105607 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -68.867 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -768.001270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.001270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.163603 (E_RNA) where: Base-Base interactions energy: -539.819 where: short stacking energy: -220.265 Base-Backbone interact. energy: -0.457 local terms energy: -227.887749 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -755.211111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.211111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.879525 (E_RNA) where: Base-Base interactions energy: -521.156 where: short stacking energy: -209.054 Base-Backbone interact. energy: -1.211 local terms energy: -233.513297 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -753.226474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.226474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.076980 (E_RNA) where: Base-Base interactions energy: -534.945 where: short stacking energy: -233.599 Base-Backbone interact. energy: 0.302 local terms energy: -219.434244 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -66.385 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -729.376983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.376983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.780193 (E_RNA) where: Base-Base interactions energy: -524.866 where: short stacking energy: -212.103 Base-Backbone interact. energy: 0.083 local terms energy: -204.996714 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -726.351821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.351821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.061429 (E_RNA) where: Base-Base interactions energy: -512.350 where: short stacking energy: -204.442 Base-Backbone interact. energy: -0.159 local terms energy: -214.552331 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -697.314228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.314228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.111868 (E_RNA) where: Base-Base interactions energy: -495.386 where: short stacking energy: -206.505 Base-Backbone interact. energy: -0.246 local terms energy: -202.480229 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -61.644 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: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -713.881077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.881077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.057514 (E_RNA) where: Base-Base interactions energy: -494.331 where: short stacking energy: -192.537 Base-Backbone interact. energy: -1.568 local terms energy: -218.158363 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -664.105823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.105823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.101044 (E_RNA) where: Base-Base interactions energy: -485.810 where: short stacking energy: -204.563 Base-Backbone interact. energy: 1.827 local terms energy: -181.117369 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -59.583 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -666.530240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.530240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.670205 (E_RNA) where: Base-Base interactions energy: -470.099 where: short stacking energy: -180.349 Base-Backbone interact. energy: -0.580 local terms energy: -196.991239 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -51.882 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: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -784.440863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.440863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.936016 (E_RNA) where: Base-Base interactions energy: -547.750 where: short stacking energy: -220.364 Base-Backbone interact. energy: -0.730 local terms energy: -236.456502 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -777.883335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.883335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.260655 (E_RNA) where: Base-Base interactions energy: -551.777 where: short stacking energy: -225.691 Base-Backbone interact. energy: -0.644 local terms energy: -225.839343 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -66.949 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -760.845550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.845550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.036843 (E_RNA) where: Base-Base interactions energy: -534.465 where: short stacking energy: -221.178 Base-Backbone interact. energy: -1.500 local terms energy: -226.071599 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -746.666692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.666692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.415303 (E_RNA) where: Base-Base interactions energy: -544.959 where: short stacking energy: -226.945 Base-Backbone interact. energy: 0.368 local terms energy: -202.823853 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -63.562 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -731.933319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.933319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.522097 (E_RNA) where: Base-Base interactions energy: -520.860 where: short stacking energy: -216.416 Base-Backbone interact. energy: -0.348 local terms energy: -211.314196 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -66.282 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -726.509326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.509326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.150971 (E_RNA) where: Base-Base interactions energy: -508.425 where: short stacking energy: -213.311 Base-Backbone interact. energy: -0.079 local terms energy: -218.646412 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -63.940 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -703.958750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.958750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.566916 (E_RNA) where: Base-Base interactions energy: -495.865 where: short stacking energy: -195.675 Base-Backbone interact. energy: 0.514 local terms energy: -209.216444 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -55.333 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -675.187875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.187875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.475314 (E_RNA) where: Base-Base interactions energy: -484.217 where: short stacking energy: -194.176 Base-Backbone interact. energy: -0.129 local terms energy: -191.129446 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -56.586 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -688.015632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.015632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.908341 (E_RNA) where: Base-Base interactions energy: -487.393 where: short stacking energy: -200.383 Base-Backbone interact. energy: -0.389 local terms energy: -201.127051 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -60.553 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: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -658.721602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.721602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.573613 (E_RNA) where: Base-Base interactions energy: -465.643 where: short stacking energy: -192.066 Base-Backbone interact. energy: -0.503 local terms energy: -193.427875 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -58.760 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -786.072870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.072870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.253253 (E_RNA) where: Base-Base interactions energy: -554.863 where: short stacking energy: -226.238 Base-Backbone interact. energy: -0.231 local terms energy: -231.159076 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -777.372818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.372818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.748775 (E_RNA) where: Base-Base interactions energy: -553.074 where: short stacking energy: -222.459 Base-Backbone interact. energy: -0.228 local terms energy: -224.446785 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -63.205 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -777.261058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.261058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.753132 (E_RNA) where: Base-Base interactions energy: -563.646 where: short stacking energy: -221.570 Base-Backbone interact. energy: -1.181 local terms energy: -212.926703 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -736.652723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.652723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.982971 (E_RNA) where: Base-Base interactions energy: -520.536 where: short stacking energy: -210.202 Base-Backbone interact. energy: -0.128 local terms energy: -216.318587 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -718.154039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.154039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.474564 (E_RNA) where: Base-Base interactions energy: -505.147 where: short stacking energy: -200.904 Base-Backbone interact. energy: -0.436 local terms energy: -212.891447 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -719.114969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.114969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.773504 (E_RNA) where: Base-Base interactions energy: -514.089 where: short stacking energy: -208.183 Base-Backbone interact. energy: 0.721 local terms energy: -206.405517 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -702.446826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.446826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.998902 (E_RNA) where: Base-Base interactions energy: -504.829 where: short stacking energy: -197.605 Base-Backbone interact. energy: -0.828 local terms energy: -197.342030 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -701.031726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.031726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.239986 (E_RNA) where: Base-Base interactions energy: -496.072 where: short stacking energy: -208.068 Base-Backbone interact. energy: -0.009 local terms energy: -206.159513 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -690.903259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.903259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.661482 (E_RNA) where: Base-Base interactions energy: -484.357 where: short stacking energy: -198.163 Base-Backbone interact. energy: -0.636 local terms energy: -206.668099 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -60.340 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -656.807431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.807431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.858778 (E_RNA) where: Base-Base interactions energy: -471.097 where: short stacking energy: -180.552 Base-Backbone interact. energy: -0.793 local terms energy: -185.968592 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -801.259483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.259483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.499134 (E_RNA) where: Base-Base interactions energy: -575.506 where: short stacking energy: -239.090 Base-Backbone interact. energy: -0.145 local terms energy: -225.848149 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -69.965 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -784.062497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.062497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.391362 (E_RNA) where: Base-Base interactions energy: -541.724 where: short stacking energy: -228.262 Base-Backbone interact. energy: -0.739 local terms energy: -241.928489 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -69.251 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -759.332525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.332525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.585184 (E_RNA) where: Base-Base interactions energy: -538.096 where: short stacking energy: -221.250 Base-Backbone interact. energy: -1.311 local terms energy: -220.178054 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -61.729 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -750.722368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.722368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.444908 (E_RNA) where: Base-Base interactions energy: -546.062 where: short stacking energy: -213.786 Base-Backbone interact. energy: -0.051 local terms energy: -205.331414 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -59.290 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -740.195337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.195337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.691210 (E_RNA) where: Base-Base interactions energy: -520.040 where: short stacking energy: -216.317 Base-Backbone interact. energy: -1.365 local terms energy: -219.286360 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -59.148 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -713.837844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.837844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.334582 (E_RNA) where: Base-Base interactions energy: -516.396 where: short stacking energy: -212.297 Base-Backbone interact. energy: -0.432 local terms energy: -197.506055 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -698.886542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.886542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.591901 (E_RNA) where: Base-Base interactions energy: -482.140 where: short stacking energy: -197.237 Base-Backbone interact. energy: -0.099 local terms energy: -217.352363 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -67.169 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: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -696.758339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.758339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.193370 (E_RNA) where: Base-Base interactions energy: -481.326 where: short stacking energy: -180.378 Base-Backbone interact. energy: -0.195 local terms energy: -215.672680 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -690.610800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.610800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.702484 (E_RNA) where: Base-Base interactions energy: -484.370 where: short stacking energy: -195.136 Base-Backbone interact. energy: -1.463 local terms energy: -205.869972 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -54.851 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -652.651630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.651630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.642673 (E_RNA) where: Base-Base interactions energy: -462.108 where: short stacking energy: -177.875 Base-Backbone interact. energy: -0.455 local terms energy: -191.080370 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -795.605835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.605835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.250943 (E_RNA) where: Base-Base interactions energy: -566.858 where: short stacking energy: -228.389 Base-Backbone interact. energy: -0.256 local terms energy: -229.136979 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -66.064 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -778.237544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.237544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.347410 (E_RNA) where: Base-Base interactions energy: -544.736 where: short stacking energy: -221.131 Base-Backbone interact. energy: -0.024 local terms energy: -233.587032 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -756.149131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.149131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.336995 (E_RNA) where: Base-Base interactions energy: -536.211 where: short stacking energy: -211.557 Base-Backbone interact. energy: -0.062 local terms energy: -220.063337 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -743.003165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.003165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.730581 (E_RNA) where: Base-Base interactions energy: -522.308 where: short stacking energy: -213.222 Base-Backbone interact. energy: -0.702 local terms energy: -220.720930 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -63.380 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -746.867087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.867087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.746442 (E_RNA) where: Base-Base interactions energy: -534.554 where: short stacking energy: -209.833 Base-Backbone interact. energy: -0.359 local terms energy: -212.833636 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -58.272 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -719.081850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.081850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.724576 (E_RNA) where: Base-Base interactions energy: -517.067 where: short stacking energy: -217.202 Base-Backbone interact. energy: -0.062 local terms energy: -202.595796 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -719.109145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.109145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.526866 (E_RNA) where: Base-Base interactions energy: -511.479 where: short stacking energy: -200.402 Base-Backbone interact. energy: -0.019 local terms energy: -208.028864 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -696.260645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.260645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.979568 (E_RNA) where: Base-Base interactions energy: -491.890 where: short stacking energy: -205.341 Base-Backbone interact. energy: -0.026 local terms energy: -205.064037 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -57.978 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -688.569093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.569093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.216620 (E_RNA) where: Base-Base interactions energy: -495.958 where: short stacking energy: -193.991 Base-Backbone interact. energy: -0.086 local terms energy: -193.171731 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -679.067962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.067962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.626756 (E_RNA) where: Base-Base interactions energy: -479.093 where: short stacking energy: -181.938 Base-Backbone interact. energy: -0.729 local terms energy: -199.804730 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -54.717 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -788.601361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.601361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.909223 (E_RNA) where: Base-Base interactions energy: -557.333 where: short stacking energy: -232.634 Base-Backbone interact. energy: 0.426 local terms energy: -232.002835 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -67.976 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -776.309042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.309042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.879506 (E_RNA) where: Base-Base interactions energy: -540.283 where: short stacking energy: -223.939 Base-Backbone interact. energy: -0.218 local terms energy: -236.377586 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -70.328 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -762.300232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.300232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.587369 (E_RNA) where: Base-Base interactions energy: -556.776 where: short stacking energy: -222.041 Base-Backbone interact. energy: 0.751 local terms energy: -206.562929 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -729.463721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.463721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.742650 (E_RNA) where: Base-Base interactions energy: -519.944 where: short stacking energy: -200.979 Base-Backbone interact. energy: 1.378 local terms energy: -211.176758 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -58.729 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -708.272493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.272493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.077315 (E_RNA) where: Base-Base interactions energy: -497.106 where: short stacking energy: -192.995 Base-Backbone interact. energy: -0.231 local terms energy: -211.740931 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -57.425 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -736.343112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.343112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.834961 (E_RNA) where: Base-Base interactions energy: -519.178 where: short stacking energy: -216.934 Base-Backbone interact. energy: -0.057 local terms energy: -217.600321 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -61.327 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -695.693402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.693402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.965934 (E_RNA) where: Base-Base interactions energy: -499.913 where: short stacking energy: -199.547 Base-Backbone interact. energy: -0.162 local terms energy: -195.891346 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -681.845440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.845440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.793537 (E_RNA) where: Base-Base interactions energy: -482.973 where: short stacking energy: -190.512 Base-Backbone interact. energy: -0.362 local terms energy: -199.458194 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -669.875969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.875969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.596544 (E_RNA) where: Base-Base interactions energy: -487.517 where: short stacking energy: -191.039 Base-Backbone interact. energy: -0.034 local terms energy: -183.045602 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -60.376 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -685.605886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.605886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.362562 (E_RNA) where: Base-Base interactions energy: -501.740 where: short stacking energy: -207.110 Base-Backbone interact. energy: -0.535 local terms energy: -184.086944 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -55.920 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -777.690505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.690505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.231340 (E_RNA) where: Base-Base interactions energy: -550.976 where: short stacking energy: -237.889 Base-Backbone interact. energy: -0.015 local terms energy: -227.240147 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -770.367253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.367253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.567229 (E_RNA) where: Base-Base interactions energy: -537.737 where: short stacking energy: -216.434 Base-Backbone interact. energy: -0.231 local terms energy: -232.599169 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -64.040 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -762.995031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.995031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.536269 (E_RNA) where: Base-Base interactions energy: -539.995 where: short stacking energy: -209.787 Base-Backbone interact. energy: -0.956 local terms energy: -222.585320 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -744.375114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.375114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.789650 (E_RNA) where: Base-Base interactions energy: -530.095 where: short stacking energy: -207.516 Base-Backbone interact. energy: -0.257 local terms energy: -214.437200 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -730.404355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.404355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.714347 (E_RNA) where: Base-Base interactions energy: -511.189 where: short stacking energy: -200.465 Base-Backbone interact. energy: -0.587 local terms energy: -218.938447 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -56.734 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -695.545321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.545321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.415610 (E_RNA) where: Base-Base interactions energy: -488.563 where: short stacking energy: -196.777 Base-Backbone interact. energy: -0.709 local terms energy: -207.143625 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -60.667 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -693.027954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.027954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.470821 (E_RNA) where: Base-Base interactions energy: -497.484 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.554 local terms energy: -195.433325 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -715.285197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.285197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.544688 (E_RNA) where: Base-Base interactions energy: -492.758 where: short stacking energy: -194.081 Base-Backbone interact. energy: -0.072 local terms energy: -222.714590 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -61.564 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -673.577828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.577828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.166829 (E_RNA) where: Base-Base interactions energy: -492.479 where: short stacking energy: -192.617 Base-Backbone interact. energy: -0.641 local terms energy: -181.047223 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -653.338284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.338284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.732006 (E_RNA) where: Base-Base interactions energy: -489.183 where: short stacking energy: -184.656 Base-Backbone interact. energy: 0.353 local terms energy: -164.901758 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -780.388972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.388972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.611040 (E_RNA) where: Base-Base interactions energy: -550.307 where: short stacking energy: -231.875 Base-Backbone interact. energy: -0.089 local terms energy: -230.215657 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -70.329 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -772.924197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.924197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.297570 (E_RNA) where: Base-Base interactions energy: -558.402 where: short stacking energy: -220.786 Base-Backbone interact. energy: -1.152 local terms energy: -213.743867 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -758.191616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.191616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.619033 (E_RNA) where: Base-Base interactions energy: -538.142 where: short stacking energy: -224.052 Base-Backbone interact. energy: -0.416 local terms energy: -220.060882 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -68.174 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -737.220104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.220104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.499782 (E_RNA) where: Base-Base interactions energy: -517.276 where: short stacking energy: -214.011 Base-Backbone interact. energy: -0.583 local terms energy: -219.640375 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -727.543351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.543351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.991987 (E_RNA) where: Base-Base interactions energy: -520.758 where: short stacking energy: -203.401 Base-Backbone interact. energy: 0.706 local terms energy: -207.939514 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -716.834170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.834170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.642378 (E_RNA) where: Base-Base interactions energy: -512.497 where: short stacking energy: -205.501 Base-Backbone interact. energy: -0.523 local terms energy: -204.621772 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -60.576 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -693.917972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.917972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.579464 (E_RNA) where: Base-Base interactions energy: -493.256 where: short stacking energy: -200.705 Base-Backbone interact. energy: -0.783 local terms energy: -200.540744 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -57.563 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -720.129675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.129675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.896875 (E_RNA) where: Base-Base interactions energy: -512.468 where: short stacking energy: -203.908 Base-Backbone interact. energy: 1.193 local terms energy: -209.622309 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -681.513663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.513663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.889443 (E_RNA) where: Base-Base interactions energy: -483.014 where: short stacking energy: -195.452 Base-Backbone interact. energy: -0.869 local terms energy: -198.006392 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -656.464655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.464655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.074821 (E_RNA) where: Base-Base interactions energy: -481.396 where: short stacking energy: -189.474 Base-Backbone interact. energy: -0.690 local terms energy: -174.988806 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -794.213699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.213699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.382568 (E_RNA) where: Base-Base interactions energy: -560.115 where: short stacking energy: -227.662 Base-Backbone interact. energy: -1.153 local terms energy: -233.114633 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -65.353 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -769.287879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.287879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.394360 (E_RNA) where: Base-Base interactions energy: -557.858 where: short stacking energy: -228.113 Base-Backbone interact. energy: -0.993 local terms energy: -210.543533 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -65.129 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -760.831632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.831632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.187808 (E_RNA) where: Base-Base interactions energy: -534.533 where: short stacking energy: -216.701 Base-Backbone interact. energy: -0.645 local terms energy: -226.009273 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -65.720 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -764.483665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.483665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.797778 (E_RNA) where: Base-Base interactions energy: -523.101 where: short stacking energy: -210.721 Base-Backbone interact. energy: -0.383 local terms energy: -241.313602 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -64.703 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -712.278652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.278652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.213861 (E_RNA) where: Base-Base interactions energy: -499.864 where: short stacking energy: -204.237 Base-Backbone interact. energy: -0.289 local terms energy: -213.061161 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -66.389 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -723.692824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.692824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.561049 (E_RNA) where: Base-Base interactions energy: -520.038 where: short stacking energy: -216.700 Base-Backbone interact. energy: -0.505 local terms energy: -204.018837 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -705.501935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.501935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.690901 (E_RNA) where: Base-Base interactions energy: -497.126 where: short stacking energy: -201.960 Base-Backbone interact. energy: -0.355 local terms energy: -209.209675 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -679.971978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.971978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.951942 (E_RNA) where: Base-Base interactions energy: -492.281 where: short stacking energy: -193.813 Base-Backbone interact. energy: 0.585 local terms energy: -189.256826 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -55.931 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: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -674.563117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.563117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.031753 (E_RNA) where: Base-Base interactions energy: -482.175 where: short stacking energy: -200.473 Base-Backbone interact. energy: -0.239 local terms energy: -192.618713 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -661.292466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.292466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.040019 (E_RNA) where: Base-Base interactions energy: -490.431 where: short stacking energy: -195.296 Base-Backbone interact. energy: -0.072 local terms energy: -171.537312 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -56.630 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -790.329490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.329490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.647705 (E_RNA) where: Base-Base interactions energy: -568.534 where: short stacking energy: -234.255 Base-Backbone interact. energy: -0.618 local terms energy: -221.495280 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -66.208 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -775.766298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.766298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.099549 (E_RNA) where: Base-Base interactions energy: -545.817 where: short stacking energy: -221.768 Base-Backbone interact. energy: -0.682 local terms energy: -229.601204 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -65.849 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -759.061272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.061272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.253841 (E_RNA) where: Base-Base interactions energy: -545.598 where: short stacking energy: -222.189 Base-Backbone interact. energy: 0.252 local terms energy: -213.908522 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -736.628039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.628039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.874536 (E_RNA) where: Base-Base interactions energy: -515.313 where: short stacking energy: -205.955 Base-Backbone interact. energy: 1.695 local terms energy: -223.256191 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -65.267 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -721.978417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.978417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.427733 (E_RNA) where: Base-Base interactions energy: -522.423 where: short stacking energy: -208.014 Base-Backbone interact. energy: -0.088 local terms energy: -199.917184 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -705.393966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.393966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.911858 (E_RNA) where: Base-Base interactions energy: -500.072 where: short stacking energy: -202.846 Base-Backbone interact. energy: -0.619 local terms energy: -205.220133 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -58.377 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: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -704.909228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.909228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.553652 (E_RNA) where: Base-Base interactions energy: -497.246 where: short stacking energy: -205.988 Base-Backbone interact. energy: -0.637 local terms energy: -207.670744 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -692.948679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.948679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.356585 (E_RNA) where: Base-Base interactions energy: -497.599 where: short stacking energy: -193.159 Base-Backbone interact. energy: -1.349 local terms energy: -194.409220 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -60.046 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -667.316616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.316616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.519318 (E_RNA) where: Base-Base interactions energy: -486.006 where: short stacking energy: -198.890 Base-Backbone interact. energy: -0.175 local terms energy: -181.337688 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -657.646800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.646800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.383356 (E_RNA) where: Base-Base interactions energy: -466.112 where: short stacking energy: -185.007 Base-Backbone interact. energy: -1.468 local terms energy: -190.803689 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -787.263736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.263736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.809690 (E_RNA) where: Base-Base interactions energy: -548.399 where: short stacking energy: -228.223 Base-Backbone interact. energy: -0.811 local terms energy: -238.599807 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -771.442084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.442084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.744508 (E_RNA) where: Base-Base interactions energy: -545.914 where: short stacking energy: -215.587 Base-Backbone interact. energy: -1.840 local terms energy: -223.990408 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -744.797913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.797913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.105517 (E_RNA) where: Base-Base interactions energy: -528.508 where: short stacking energy: -216.667 Base-Backbone interact. energy: -0.336 local terms energy: -216.262041 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -746.715472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.715472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.454854 (E_RNA) where: Base-Base interactions energy: -531.371 where: short stacking energy: -213.362 Base-Backbone interact. energy: 0.232 local terms energy: -216.315100 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -61.111 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -733.331930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.331930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.591173 (E_RNA) where: Base-Base interactions energy: -527.610 where: short stacking energy: -218.191 Base-Backbone interact. energy: -0.539 local terms energy: -205.442694 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -63.105 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -707.049510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.049510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.394695 (E_RNA) where: Base-Base interactions energy: -501.629 where: short stacking energy: -198.211 Base-Backbone interact. energy: 0.690 local terms energy: -206.455439 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -712.624590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.624590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.756584 (E_RNA) where: Base-Base interactions energy: -507.684 where: short stacking energy: -196.392 Base-Backbone interact. energy: -0.653 local terms energy: -204.418911 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -688.420202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.420202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.975278 (E_RNA) where: Base-Base interactions energy: -489.275 where: short stacking energy: -205.433 Base-Backbone interact. energy: -0.067 local terms energy: -199.633615 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -671.330227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.330227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.120507 (E_RNA) where: Base-Base interactions energy: -479.235 where: short stacking energy: -189.146 Base-Backbone interact. energy: -0.787 local terms energy: -192.098020 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -666.919003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.919003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.498053 (E_RNA) where: Base-Base interactions energy: -479.492 where: short stacking energy: -186.018 Base-Backbone interact. energy: -0.041 local terms energy: -187.964317 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -801.837697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.837697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.415022 (E_RNA) where: Base-Base interactions energy: -571.976 where: short stacking energy: -238.140 Base-Backbone interact. energy: -0.210 local terms energy: -230.228638 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -67.089 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -781.235416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.235416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.473328 (E_RNA) where: Base-Base interactions energy: -556.244 where: short stacking energy: -224.777 Base-Backbone interact. energy: -0.210 local terms energy: -225.019505 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -69.345 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -757.842437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.842437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.489818 (E_RNA) where: Base-Base interactions energy: -544.564 where: short stacking energy: -222.365 Base-Backbone interact. energy: -1.409 local terms energy: -212.516987 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -60.045 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -756.308508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.308508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.971351 (E_RNA) where: Base-Base interactions energy: -534.537 where: short stacking energy: -225.294 Base-Backbone interact. energy: 0.019 local terms energy: -222.453025 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -67.588 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -720.743406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.743406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.036071 (E_RNA) where: Base-Base interactions energy: -510.142 where: short stacking energy: -199.054 Base-Backbone interact. energy: -1.508 local terms energy: -209.386739 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -714.604391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.604391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.013775 (E_RNA) where: Base-Base interactions energy: -516.913 where: short stacking energy: -205.858 Base-Backbone interact. energy: -2.072 local terms energy: -196.028593 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -58.572 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -690.466889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.466889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.224497 (E_RNA) where: Base-Base interactions energy: -504.788 where: short stacking energy: -202.606 Base-Backbone interact. energy: -0.419 local terms energy: -186.018310 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -56.425 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -667.514172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.514172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.038788 (E_RNA) where: Base-Base interactions energy: -481.364 where: short stacking energy: -188.287 Base-Backbone interact. energy: -0.358 local terms energy: -186.316486 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -675.614512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.614512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.600292 (E_RNA) where: Base-Base interactions energy: -491.025 where: short stacking energy: -199.500 Base-Backbone interact. energy: -0.597 local terms energy: -184.978209 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -647.370219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.370219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.470611 (E_RNA) where: Base-Base interactions energy: -448.644 where: short stacking energy: -182.965 Base-Backbone interact. energy: -0.443 local terms energy: -199.384053 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -786.285439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.285439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.525210 (E_RNA) where: Base-Base interactions energy: -549.125 where: short stacking energy: -226.682 Base-Backbone interact. energy: 1.352 local terms energy: -238.752926 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -67.787 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -783.775965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.775965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.183488 (E_RNA) where: Base-Base interactions energy: -553.216 where: short stacking energy: -222.674 Base-Backbone interact. energy: -0.568 local terms energy: -230.399618 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -67.872 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -761.321380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.321380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.743845 (E_RNA) where: Base-Base interactions energy: -535.096 where: short stacking energy: -214.525 Base-Backbone interact. energy: 0.013 local terms energy: -226.660698 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -66.865 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -756.131265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.131265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.404808 (E_RNA) where: Base-Base interactions energy: -527.779 where: short stacking energy: -213.803 Base-Backbone interact. energy: -1.202 local terms energy: -227.423987 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -66.771 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -724.194897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.194897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.422959 (E_RNA) where: Base-Base interactions energy: -514.130 where: short stacking energy: -204.949 Base-Backbone interact. energy: -0.103 local terms energy: -210.190165 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -65.262 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -716.160250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.160250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.900298 (E_RNA) where: Base-Base interactions energy: -508.657 where: short stacking energy: -210.833 Base-Backbone interact. energy: -0.780 local terms energy: -207.463231 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -696.974785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.974785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.582174 (E_RNA) where: Base-Base interactions energy: -492.834 where: short stacking energy: -201.525 Base-Backbone interact. energy: 1.308 local terms energy: -206.056186 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -682.515366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.515366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.950185 (E_RNA) where: Base-Base interactions energy: -490.957 where: short stacking energy: -192.218 Base-Backbone interact. energy: -0.098 local terms energy: -191.895180 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -677.468618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.468618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.967146 (E_RNA) where: Base-Base interactions energy: -504.356 where: short stacking energy: -199.835 Base-Backbone interact. energy: -1.491 local terms energy: -172.120507 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -669.365933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.365933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.322371 (E_RNA) where: Base-Base interactions energy: -494.860 where: short stacking energy: -185.914 Base-Backbone interact. energy: -0.297 local terms energy: -175.165093 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -777.127810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.127810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.894292 (E_RNA) where: Base-Base interactions energy: -549.728 where: short stacking energy: -232.416 Base-Backbone interact. energy: -0.161 local terms energy: -228.005420 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -793.687351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.687351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.968057 (E_RNA) where: Base-Base interactions energy: -564.292 where: short stacking energy: -221.935 Base-Backbone interact. energy: -0.660 local terms energy: -229.015713 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -766.089597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.089597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.628704 (E_RNA) where: Base-Base interactions energy: -539.782 where: short stacking energy: -228.351 Base-Backbone interact. energy: 0.888 local terms energy: -227.734845 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -67.960 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -742.696721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.696721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.159492 (E_RNA) where: Base-Base interactions energy: -528.675 where: short stacking energy: -209.035 Base-Backbone interact. energy: -0.562 local terms energy: -213.922739 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -722.152595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.152595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.587489 (E_RNA) where: Base-Base interactions energy: -514.874 where: short stacking energy: -203.505 Base-Backbone interact. energy: -1.770 local terms energy: -205.943104 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -713.628458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.628458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.132930 (E_RNA) where: Base-Base interactions energy: -505.860 where: short stacking energy: -204.772 Base-Backbone interact. energy: -0.096 local terms energy: -208.177652 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -724.852661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.852661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.137216 (E_RNA) where: Base-Base interactions energy: -510.189 where: short stacking energy: -200.095 Base-Backbone interact. energy: -0.198 local terms energy: -214.750096 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -684.474062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.474062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.983684 (E_RNA) where: Base-Base interactions energy: -483.353 where: short stacking energy: -194.788 Base-Backbone interact. energy: -1.554 local terms energy: -200.077205 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -678.997753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.997753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.664880 (E_RNA) where: Base-Base interactions energy: -500.780 where: short stacking energy: -194.248 Base-Backbone interact. energy: -1.031 local terms energy: -181.853950 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -664.810452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.810452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.479134 (E_RNA) where: Base-Base interactions energy: -475.951 where: short stacking energy: -176.192 Base-Backbone interact. energy: 1.233 local terms energy: -190.761020 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -801.926773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.926773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.305640 (E_RNA) where: Base-Base interactions energy: -560.272 where: short stacking energy: -237.084 Base-Backbone interact. energy: -0.216 local terms energy: -241.817426 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -67.921 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -761.817801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.817801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.134351 (E_RNA) where: Base-Base interactions energy: -530.504 where: short stacking energy: -215.621 Base-Backbone interact. energy: -0.752 local terms energy: -230.878095 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -747.035359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.035359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.627512 (E_RNA) where: Base-Base interactions energy: -520.796 where: short stacking energy: -220.798 Base-Backbone interact. energy: -0.023 local terms energy: -226.808745 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -66.947 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: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -734.067079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.067079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.303451 (E_RNA) where: Base-Base interactions energy: -518.647 where: short stacking energy: -207.406 Base-Backbone interact. energy: -0.061 local terms energy: -215.596138 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -723.621052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.621052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.234338 (E_RNA) where: Base-Base interactions energy: -517.901 where: short stacking energy: -217.719 Base-Backbone interact. energy: -0.500 local terms energy: -205.833967 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -722.238750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.238750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.752756 (E_RNA) where: Base-Base interactions energy: -497.522 where: short stacking energy: -197.098 Base-Backbone interact. energy: -0.424 local terms energy: -224.806898 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -697.853516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.853516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.812328 (E_RNA) where: Base-Base interactions energy: -482.799 where: short stacking energy: -196.077 Base-Backbone interact. energy: -0.757 local terms energy: -215.256300 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -701.830063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.830063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.276651 (E_RNA) where: Base-Base interactions energy: -504.638 where: short stacking energy: -193.557 Base-Backbone interact. energy: -0.835 local terms energy: -196.803482 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -669.234191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.234191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.525466 (E_RNA) where: Base-Base interactions energy: -509.178 where: short stacking energy: -200.941 Base-Backbone interact. energy: -1.039 local terms energy: -159.308329 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -674.235886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.235886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.163568 (E_RNA) where: Base-Base interactions energy: -467.125 where: short stacking energy: -182.760 Base-Backbone interact. energy: 0.191 local terms energy: -208.229474 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -800.957032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.957032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.199120 (E_RNA) where: Base-Base interactions energy: -562.506 where: short stacking energy: -222.595 Base-Backbone interact. energy: -0.747 local terms energy: -237.946601 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -760.902904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.902904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.243342 (E_RNA) where: Base-Base interactions energy: -543.421 where: short stacking energy: -226.202 Base-Backbone interact. energy: -0.244 local terms energy: -217.577974 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -753.936114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.936114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.181053 (E_RNA) where: Base-Base interactions energy: -533.434 where: short stacking energy: -217.841 Base-Backbone interact. energy: 1.390 local terms energy: -222.137524 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -736.283943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.283943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.530148 (E_RNA) where: Base-Base interactions energy: -536.200 where: short stacking energy: -219.021 Base-Backbone interact. energy: -0.906 local terms energy: -199.423936 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -64.670 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -731.513797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.513797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.959960 (E_RNA) where: Base-Base interactions energy: -519.628 where: short stacking energy: -209.199 Base-Backbone interact. energy: 2.317 local terms energy: -214.648211 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -57.593 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -702.403010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.403010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.748634 (E_RNA) where: Base-Base interactions energy: -505.787 where: short stacking energy: -203.925 Base-Backbone interact. energy: 0.703 local terms energy: -197.665039 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -58.944 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -707.778827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.778827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.259098 (E_RNA) where: Base-Base interactions energy: -506.507 where: short stacking energy: -206.509 Base-Backbone interact. energy: 1.051 local terms energy: -202.802796 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -61.013 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -686.395345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.395345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.810319 (E_RNA) where: Base-Base interactions energy: -487.553 where: short stacking energy: -192.844 Base-Backbone interact. energy: -0.279 local terms energy: -198.977616 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -685.312128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.312128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.575266 (E_RNA) where: Base-Base interactions energy: -488.823 where: short stacking energy: -179.796 Base-Backbone interact. energy: -0.418 local terms energy: -196.334630 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -666.403653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.403653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.861260 (E_RNA) where: Base-Base interactions energy: -481.340 where: short stacking energy: -179.235 Base-Backbone interact. energy: -0.216 local terms energy: -185.305598 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -54.988 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -779.337289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.337289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.672350 (E_RNA) where: Base-Base interactions energy: -543.687 where: short stacking energy: -221.901 Base-Backbone interact. energy: -0.813 local terms energy: -235.172315 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -64.545 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -773.008885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.008885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.380145 (E_RNA) where: Base-Base interactions energy: -545.120 where: short stacking energy: -209.648 Base-Backbone interact. energy: -0.799 local terms energy: -227.460877 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -64.979 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -746.844363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.844363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.454297 (E_RNA) where: Base-Base interactions energy: -523.336 where: short stacking energy: -209.205 Base-Backbone interact. energy: -0.048 local terms energy: -224.070927 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -736.684350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.684350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.351670 (E_RNA) where: Base-Base interactions energy: -522.298 where: short stacking energy: -209.463 Base-Backbone interact. energy: -0.538 local terms energy: -214.515811 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -61.944 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -727.677124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.677124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.070797 (E_RNA) where: Base-Base interactions energy: -511.626 where: short stacking energy: -201.857 Base-Backbone interact. energy: -0.277 local terms energy: -216.167791 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -718.969183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.969183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.356545 (E_RNA) where: Base-Base interactions energy: -509.309 where: short stacking energy: -210.495 Base-Backbone interact. energy: 0.787 local terms energy: -210.834000 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -713.670189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.670189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.521762 (E_RNA) where: Base-Base interactions energy: -505.847 where: short stacking energy: -204.927 Base-Backbone interact. energy: -0.298 local terms energy: -208.376261 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -694.816032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.816032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.207954 (E_RNA) where: Base-Base interactions energy: -497.787 where: short stacking energy: -194.986 Base-Backbone interact. energy: -0.274 local terms energy: -197.147343 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -668.904860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.904860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.397642 (E_RNA) where: Base-Base interactions energy: -494.068 where: short stacking energy: -197.748 Base-Backbone interact. energy: -0.191 local terms energy: -175.138446 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -677.281162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.281162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.922678 (E_RNA) where: Base-Base interactions energy: -499.490 where: short stacking energy: -202.481 Base-Backbone interact. energy: -0.741 local terms energy: -177.692482 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -57.706 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -776.635946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.635946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.478462 (E_RNA) where: Base-Base interactions energy: -537.118 where: short stacking energy: -233.117 Base-Backbone interact. energy: -0.395 local terms energy: -239.965258 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -64.719 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -777.517580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.517580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.620269 (E_RNA) where: Base-Base interactions energy: -550.007 where: short stacking energy: -222.320 Base-Backbone interact. energy: -0.705 local terms energy: -226.908555 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -63.205 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -749.460627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.460627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.144468 (E_RNA) where: Base-Base interactions energy: -519.798 where: short stacking energy: -207.905 Base-Backbone interact. energy: -0.591 local terms energy: -229.755759 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -64.969 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -739.935044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.935044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.487721 (E_RNA) where: Base-Base interactions energy: -519.879 where: short stacking energy: -215.190 Base-Backbone interact. energy: -0.050 local terms energy: -220.559085 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -723.731615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.731615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.993175 (E_RNA) where: Base-Base interactions energy: -510.939 where: short stacking energy: -206.349 Base-Backbone interact. energy: -0.061 local terms energy: -212.993181 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -724.542889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.542889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.472322 (E_RNA) where: Base-Base interactions energy: -509.092 where: short stacking energy: -206.809 Base-Backbone interact. energy: -0.127 local terms energy: -216.253283 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -702.391114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.391114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.106587 (E_RNA) where: Base-Base interactions energy: -494.773 where: short stacking energy: -197.306 Base-Backbone interact. energy: -0.362 local terms energy: -207.971104 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -61.345 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -697.765377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.765377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.151188 (E_RNA) where: Base-Base interactions energy: -501.333 where: short stacking energy: -199.046 Base-Backbone interact. energy: 0.490 local terms energy: -197.307891 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -665.146441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.146441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.812653 (E_RNA) where: Base-Base interactions energy: -476.584 where: short stacking energy: -189.678 Base-Backbone interact. energy: 0.660 local terms energy: -189.888517 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -683.065394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.065394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.736627 (E_RNA) where: Base-Base interactions energy: -490.911 where: short stacking energy: -197.031 Base-Backbone interact. energy: -1.136 local terms energy: -191.689156 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -795.711673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.711673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.609855 (E_RNA) where: Base-Base interactions energy: -561.579 where: short stacking energy: -228.193 Base-Backbone interact. energy: -0.473 local terms energy: -234.558316 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -64.382 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: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -770.195606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.195606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.419169 (E_RNA) where: Base-Base interactions energy: -551.920 where: short stacking energy: -233.986 Base-Backbone interact. energy: 1.645 local terms energy: -220.144611 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -747.706344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.706344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.444608 (E_RNA) where: Base-Base interactions energy: -525.577 where: short stacking energy: -212.682 Base-Backbone interact. energy: -0.154 local terms energy: -222.714246 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -730.968685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.968685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.128241 (E_RNA) where: Base-Base interactions energy: -519.759 where: short stacking energy: -219.104 Base-Backbone interact. energy: -0.443 local terms energy: -210.926397 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -60.270 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -719.768104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.768104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.392097 (E_RNA) where: Base-Base interactions energy: -518.271 where: short stacking energy: -213.754 Base-Backbone interact. energy: -0.262 local terms energy: -201.859702 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -714.425517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.425517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.000931 (E_RNA) where: Base-Base interactions energy: -505.102 where: short stacking energy: -210.540 Base-Backbone interact. energy: 0.631 local terms energy: -210.529045 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -67.277 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -695.491617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.491617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.160461 (E_RNA) where: Base-Base interactions energy: -490.562 where: short stacking energy: -193.123 Base-Backbone interact. energy: -0.508 local terms energy: -205.090613 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -58.314 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -687.339694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.339694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.671399 (E_RNA) where: Base-Base interactions energy: -494.667 where: short stacking energy: -200.027 Base-Backbone interact. energy: 2.441 local terms energy: -195.445792 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -61.100 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -674.704022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.704022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.315869 (E_RNA) where: Base-Base interactions energy: -481.887 where: short stacking energy: -191.241 Base-Backbone interact. energy: -0.290 local terms energy: -193.139597 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -695.336438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.336438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.866059 (E_RNA) where: Base-Base interactions energy: -484.823 where: short stacking energy: -188.443 Base-Backbone interact. energy: 0.983 local terms energy: -212.025844 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -789.165699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.165699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.491968 (E_RNA) where: Base-Base interactions energy: -550.580 where: short stacking energy: -212.499 Base-Backbone interact. energy: -0.451 local terms energy: -238.460969 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -67.238 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -751.133944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.133944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.747387 (E_RNA) where: Base-Base interactions energy: -533.941 where: short stacking energy: -217.331 Base-Backbone interact. energy: -1.084 local terms energy: -216.722420 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -58.146 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -750.651800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.651800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.164378 (E_RNA) where: Base-Base interactions energy: -536.232 where: short stacking energy: -223.053 Base-Backbone interact. energy: -0.027 local terms energy: -214.904819 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -62.934 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -738.667393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.667393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.050668 (E_RNA) where: Base-Base interactions energy: -523.413 where: short stacking energy: -212.014 Base-Backbone interact. energy: -1.152 local terms energy: -214.485111 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -59.315 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -753.242016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.242016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.391376 (E_RNA) where: Base-Base interactions energy: -544.585 where: short stacking energy: -215.874 Base-Backbone interact. energy: -0.153 local terms energy: -208.653636 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -723.791920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.791920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.223971 (E_RNA) where: Base-Base interactions energy: -516.048 where: short stacking energy: -209.149 Base-Backbone interact. energy: -1.016 local terms energy: -207.159555 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -703.556426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.556426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.156883 (E_RNA) where: Base-Base interactions energy: -504.634 where: short stacking energy: -197.925 Base-Backbone interact. energy: 0.613 local terms energy: -200.136191 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -53.619 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -688.508227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.508227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.428707 (E_RNA) where: Base-Base interactions energy: -487.387 where: short stacking energy: -198.362 Base-Backbone interact. energy: -0.407 local terms energy: -201.634027 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -61.754 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -667.955401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.955401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.355515 (E_RNA) where: Base-Base interactions energy: -473.434 where: short stacking energy: -180.349 Base-Backbone interact. energy: -0.475 local terms energy: -194.446660 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -658.963232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.963232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.397965 (E_RNA) where: Base-Base interactions energy: -473.626 where: short stacking energy: -179.705 Base-Backbone interact. energy: 1.901 local terms energy: -187.672412 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -777.991151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.991151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.391279 (E_RNA) where: Base-Base interactions energy: -549.037 where: short stacking energy: -227.942 Base-Backbone interact. energy: -0.125 local terms energy: -229.228652 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -767.578139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.578139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.993665 (E_RNA) where: Base-Base interactions energy: -547.432 where: short stacking energy: -226.266 Base-Backbone interact. energy: -0.437 local terms energy: -220.125004 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -62.591 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -740.205963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.205963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.558302 (E_RNA) where: Base-Base interactions energy: -515.457 where: short stacking energy: -207.942 Base-Backbone interact. energy: -0.353 local terms energy: -224.747871 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -741.730208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.730208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.005619 (E_RNA) where: Base-Base interactions energy: -527.882 where: short stacking energy: -215.834 Base-Backbone interact. energy: -0.908 local terms energy: -213.214745 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -741.200662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.200662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.016035 (E_RNA) where: Base-Base interactions energy: -531.230 where: short stacking energy: -222.737 Base-Backbone interact. energy: 0.108 local terms energy: -210.894006 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -709.205562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.205562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.726922 (E_RNA) where: Base-Base interactions energy: -504.676 where: short stacking energy: -208.166 Base-Backbone interact. energy: -0.580 local terms energy: -204.470956 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -63.551 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -695.811729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.811729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.202463 (E_RNA) where: Base-Base interactions energy: -511.908 where: short stacking energy: -199.654 Base-Backbone interact. energy: 1.609 local terms energy: -185.903607 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -692.068916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.068916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.411742 (E_RNA) where: Base-Base interactions energy: -495.424 where: short stacking energy: -194.487 Base-Backbone interact. energy: -0.260 local terms energy: -196.728012 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -667.870328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.870328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.337421 (E_RNA) where: Base-Base interactions energy: -476.041 where: short stacking energy: -186.070 Base-Backbone interact. energy: -0.333 local terms energy: -191.963645 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -652.172480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.172480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.027125 (E_RNA) where: Base-Base interactions energy: -465.517 where: short stacking energy: -179.816 Base-Backbone interact. energy: -0.632 local terms energy: -186.878140 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -776.237593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.237593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.944350 (E_RNA) where: Base-Base interactions energy: -546.744 where: short stacking energy: -223.541 Base-Backbone interact. energy: 0.259 local terms energy: -230.459603 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -64.312 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -760.008742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.008742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.561860 (E_RNA) where: Base-Base interactions energy: -546.821 where: short stacking energy: -218.967 Base-Backbone interact. energy: 0.272 local terms energy: -214.013001 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -56.629 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -755.953207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.953207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.413098 (E_RNA) where: Base-Base interactions energy: -532.563 where: short stacking energy: -222.564 Base-Backbone interact. energy: -0.138 local terms energy: -223.712308 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -740.180378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.180378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.294261 (E_RNA) where: Base-Base interactions energy: -520.118 where: short stacking energy: -216.864 Base-Backbone interact. energy: -0.443 local terms energy: -219.733377 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -61.208 Dist. restrs. and SS energy: 0.114 (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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -726.762089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.762089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.434290 (E_RNA) where: Base-Base interactions energy: -518.375 where: short stacking energy: -203.560 Base-Backbone interact. energy: -0.355 local terms energy: -208.704177 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -63.138 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -704.385383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.385383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.922912 (E_RNA) where: Base-Base interactions energy: -498.944 where: short stacking energy: -192.031 Base-Backbone interact. energy: -0.430 local terms energy: -205.549424 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -59.036 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -700.073591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.073591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.480000 (E_RNA) where: Base-Base interactions energy: -497.978 where: short stacking energy: -200.047 Base-Backbone interact. energy: 1.081 local terms energy: -203.582778 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -693.738167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.738167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.629079 (E_RNA) where: Base-Base interactions energy: -503.117 where: short stacking energy: -205.136 Base-Backbone interact. energy: -0.425 local terms energy: -191.086608 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -61.193 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -690.332508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.332508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.285326 (E_RNA) where: Base-Base interactions energy: -487.988 where: short stacking energy: -187.813 Base-Backbone interact. energy: -1.619 local terms energy: -201.677859 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -58.249 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -670.028571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.028571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.944449 (E_RNA) where: Base-Base interactions energy: -478.591 where: short stacking energy: -190.365 Base-Backbone interact. energy: -0.519 local terms energy: -191.834186 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -59.547 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -781.047318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.047318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.093955 (E_RNA) where: Base-Base interactions energy: -560.766 where: short stacking energy: -231.031 Base-Backbone interact. energy: 0.823 local terms energy: -221.150813 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -760.253618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.253618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.834642 (E_RNA) where: Base-Base interactions energy: -538.866 where: short stacking energy: -215.166 Base-Backbone interact. energy: 0.255 local terms energy: -222.222827 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -765.789623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.789623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.150546 (E_RNA) where: Base-Base interactions energy: -538.507 where: short stacking energy: -225.628 Base-Backbone interact. energy: -0.763 local terms energy: -226.879825 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -66.159 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -734.495375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.495375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.745487 (E_RNA) where: Base-Base interactions energy: -514.580 where: short stacking energy: -207.593 Base-Backbone interact. energy: -0.142 local terms energy: -220.023324 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -742.233111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.233111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.689982 (E_RNA) where: Base-Base interactions energy: -524.947 where: short stacking energy: -213.582 Base-Backbone interact. energy: 0.744 local terms energy: -218.486988 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -701.061443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.061443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.774369 (E_RNA) where: Base-Base interactions energy: -499.980 where: short stacking energy: -201.713 Base-Backbone interact. energy: -0.917 local terms energy: -200.877300 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -705.145580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.145580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.806769 (E_RNA) where: Base-Base interactions energy: -508.406 where: short stacking energy: -198.918 Base-Backbone interact. energy: 0.837 local terms energy: -198.237751 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -680.460318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.460318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.802653 (E_RNA) where: Base-Base interactions energy: -483.497 where: short stacking energy: -192.420 Base-Backbone interact. energy: -0.155 local terms energy: -197.150890 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -57.916 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -668.557682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.557682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.023593 (E_RNA) where: Base-Base interactions energy: -480.867 where: short stacking energy: -185.744 Base-Backbone interact. energy: -0.482 local terms energy: -187.674936 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -54.297 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -679.997319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.997319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.346283 (E_RNA) where: Base-Base interactions energy: -477.905 where: short stacking energy: -180.777 Base-Backbone interact. energy: -0.300 local terms energy: -202.141760 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -765.622728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.622728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.755267 (E_RNA) where: Base-Base interactions energy: -553.628 where: short stacking energy: -216.125 Base-Backbone interact. energy: 2.403 local terms energy: -214.531081 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -756.682944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.682944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.193192 (E_RNA) where: Base-Base interactions energy: -533.380 where: short stacking energy: -225.117 Base-Backbone interact. energy: -0.313 local terms energy: -223.499791 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -63.785 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -749.279991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.279991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.806163 (E_RNA) where: Base-Base interactions energy: -527.660 where: short stacking energy: -216.870 Base-Backbone interact. energy: 0.661 local terms energy: -222.807379 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -738.783383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.783383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.124393 (E_RNA) where: Base-Base interactions energy: -517.805 where: short stacking energy: -217.952 Base-Backbone interact. energy: -0.691 local terms energy: -220.628239 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -728.072904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.426244 (E_RNA) where: Base-Base interactions energy: -523.007 where: short stacking energy: -205.620 Base-Backbone interact. energy: -0.542 local terms energy: -204.876465 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -719.128302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.128302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.516844 (E_RNA) where: Base-Base interactions energy: -520.238 where: short stacking energy: -218.994 Base-Backbone interact. energy: 0.641 local terms energy: -200.920323 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -62.390 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: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -686.779461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.779461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.873727 (E_RNA) where: Base-Base interactions energy: -496.844 where: short stacking energy: -193.431 Base-Backbone interact. energy: 1.737 local terms energy: -192.767181 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -53.846 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: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -686.705404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.705404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.532946 (E_RNA) where: Base-Base interactions energy: -486.128 where: short stacking energy: -189.112 Base-Backbone interact. energy: -1.032 local terms energy: -200.372915 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -683.621990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.621990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.477548 (E_RNA) where: Base-Base interactions energy: -480.187 where: short stacking energy: -206.523 Base-Backbone interact. energy: 0.739 local terms energy: -205.028856 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -60.351 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -667.539451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.539451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.965005 (E_RNA) where: Base-Base interactions energy: -493.940 where: short stacking energy: -200.022 Base-Backbone interact. energy: -0.241 local terms energy: -173.784268 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -776.461289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.461289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.063275 (E_RNA) where: Base-Base interactions energy: -551.066 where: short stacking energy: -229.494 Base-Backbone interact. energy: -0.150 local terms energy: -225.847256 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -65.588 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -763.740684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.740684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.439182 (E_RNA) where: Base-Base interactions energy: -528.979 where: short stacking energy: -220.384 Base-Backbone interact. energy: -1.140 local terms energy: -234.319960 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -754.241347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.241347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.886800 (E_RNA) where: Base-Base interactions energy: -523.004 where: short stacking energy: -221.375 Base-Backbone interact. energy: -0.976 local terms energy: -230.906973 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -745.368894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.368894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.894890 (E_RNA) where: Base-Base interactions energy: -525.564 where: short stacking energy: -212.159 Base-Backbone interact. energy: -0.069 local terms energy: -220.261481 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -65.169 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -721.210062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.210062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.567153 (E_RNA) where: Base-Base interactions energy: -520.880 where: short stacking energy: -218.968 Base-Backbone interact. energy: -0.185 local terms energy: -200.502482 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -57.937 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -735.665536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.665536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.337382 (E_RNA) where: Base-Base interactions energy: -514.563 where: short stacking energy: -213.071 Base-Backbone interact. energy: -0.737 local terms energy: -221.037883 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -704.741232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.741232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.438729 (E_RNA) where: Base-Base interactions energy: -514.200 where: short stacking energy: -212.644 Base-Backbone interact. energy: 0.196 local terms energy: -191.435388 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -62.145 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -684.232364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.232364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.381574 (E_RNA) where: Base-Base interactions energy: -504.257 where: short stacking energy: -192.762 Base-Backbone interact. energy: -0.196 local terms energy: -179.929504 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -54.618 Dist. restrs. and SS energy: 0.149 (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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -696.968572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.968572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.318006 (E_RNA) where: Base-Base interactions energy: -491.080 where: short stacking energy: -200.211 Base-Backbone interact. energy: -1.011 local terms energy: -205.226655 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -60.180 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -664.743188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.743188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.863879 (E_RNA) where: Base-Base interactions energy: -469.165 where: short stacking energy: -182.644 Base-Backbone interact. energy: 2.644 local terms energy: -199.343236 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -796.971820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.971820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.085336 (E_RNA) where: Base-Base interactions energy: -559.064 where: short stacking energy: -234.452 Base-Backbone interact. energy: 2.575 local terms energy: -240.596120 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -64.222 Dist. restrs. and SS energy: 0.114 (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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -762.374551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.374551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.696477 (E_RNA) where: Base-Base interactions energy: -539.018 where: short stacking energy: -223.547 Base-Backbone interact. energy: -0.199 local terms energy: -223.478931 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -62.610 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -753.365463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.365463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.681125 (E_RNA) where: Base-Base interactions energy: -520.032 where: short stacking energy: -200.879 Base-Backbone interact. energy: -0.509 local terms energy: -233.140357 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -732.670871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.670871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.284873 (E_RNA) where: Base-Base interactions energy: -518.983 where: short stacking energy: -206.794 Base-Backbone interact. energy: -0.657 local terms energy: -213.645126 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -737.103285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.103285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.740213 (E_RNA) where: Base-Base interactions energy: -532.810 where: short stacking energy: -210.608 Base-Backbone interact. energy: -0.831 local terms energy: -204.099404 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -708.693160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.693160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.664504 (E_RNA) where: Base-Base interactions energy: -516.056 where: short stacking energy: -206.962 Base-Backbone interact. energy: -0.920 local terms energy: -192.688563 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -711.498399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.498399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.517991 (E_RNA) where: Base-Base interactions energy: -497.829 where: short stacking energy: -198.796 Base-Backbone interact. energy: -0.249 local terms energy: -214.439980 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -67.300 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -673.868044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.868044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.310257 (E_RNA) where: Base-Base interactions energy: -479.570 where: short stacking energy: -200.370 Base-Backbone interact. energy: -0.097 local terms energy: -194.643511 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -684.823275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.823275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.686629 (E_RNA) where: Base-Base interactions energy: -490.889 where: short stacking energy: -193.683 Base-Backbone interact. energy: -0.480 local terms energy: -194.318027 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -61.846 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: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -665.318773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.318773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.647856 (E_RNA) where: Base-Base interactions energy: -482.012 where: short stacking energy: -188.011 Base-Backbone interact. energy: -0.615 local terms energy: -183.020995 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -787.690841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.690841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.903042 (E_RNA) where: Base-Base interactions energy: -557.871 where: short stacking energy: -208.473 Base-Backbone interact. energy: -0.923 local terms energy: -229.108240 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -58.539 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -754.990282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.990282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.167748 (E_RNA) where: Base-Base interactions energy: -532.724 where: short stacking energy: -216.121 Base-Backbone interact. energy: -0.760 local terms energy: -221.683901 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -767.935452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.935452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.166671 (E_RNA) where: Base-Base interactions energy: -540.821 where: short stacking energy: -220.179 Base-Backbone interact. energy: 2.802 local terms energy: -230.147374 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 0.231 (S_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: 174 Temperature: 1.050000 Total energy: -742.317621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.317621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.987054 (E_RNA) where: Base-Base interactions energy: -530.025 where: short stacking energy: -217.161 Base-Backbone interact. energy: -0.391 local terms energy: -212.571364 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -62.560 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -735.163884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.163884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.494662 (E_RNA) where: Base-Base interactions energy: -529.588 where: short stacking energy: -221.846 Base-Backbone interact. energy: -0.010 local terms energy: -205.896302 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -61.546 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -711.495107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.495107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.006674 (E_RNA) where: Base-Base interactions energy: -509.722 where: short stacking energy: -200.274 Base-Backbone interact. energy: 0.549 local terms energy: -202.833776 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -704.485506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.485506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.927082 (E_RNA) where: Base-Base interactions energy: -504.497 where: short stacking energy: -205.717 Base-Backbone interact. energy: -0.754 local terms energy: -199.676705 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -680.456456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.456456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.193438 (E_RNA) where: Base-Base interactions energy: -479.272 where: short stacking energy: -198.802 Base-Backbone interact. energy: -0.075 local terms energy: -201.846596 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -57.896 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -665.463882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.463882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.186751 (E_RNA) where: Base-Base interactions energy: -479.134 where: short stacking energy: -187.489 Base-Backbone interact. energy: -0.245 local terms energy: -186.807517 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -662.211284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.211284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.544788 (E_RNA) where: Base-Base interactions energy: -485.190 where: short stacking energy: -194.891 Base-Backbone interact. energy: -0.557 local terms energy: -176.797601 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -796.162116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.162116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.579408 (E_RNA) where: Base-Base interactions energy: -552.717 where: short stacking energy: -225.227 Base-Backbone interact. energy: -0.451 local terms energy: -243.411541 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -65.764 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -766.879302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.879302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.661732 (E_RNA) where: Base-Base interactions energy: -546.483 where: short stacking energy: -227.793 Base-Backbone interact. energy: -0.046 local terms energy: -221.133368 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -67.031 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -751.505656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.505656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.091846 (E_RNA) where: Base-Base interactions energy: -529.019 where: short stacking energy: -222.483 Base-Backbone interact. energy: -0.314 local terms energy: -222.758990 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -740.680115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.680115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.847181 (E_RNA) where: Base-Base interactions energy: -519.074 where: short stacking energy: -216.915 Base-Backbone interact. energy: -0.697 local terms energy: -221.075942 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -60.009 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -718.880414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.880414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.347741 (E_RNA) where: Base-Base interactions energy: -512.224 where: short stacking energy: -206.173 Base-Backbone interact. energy: -0.507 local terms energy: -206.616741 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -709.531342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.531342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.900415 (E_RNA) where: Base-Base interactions energy: -509.964 where: short stacking energy: -213.776 Base-Backbone interact. energy: -0.029 local terms energy: -199.907743 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -691.744840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.744840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.753667 (E_RNA) where: Base-Base interactions energy: -486.560 where: short stacking energy: -193.414 Base-Backbone interact. energy: -0.018 local terms energy: -206.175729 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -59.552 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -688.974240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.974240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.727298 (E_RNA) where: Base-Base interactions energy: -499.740 where: short stacking energy: -196.183 Base-Backbone interact. energy: 0.074 local terms energy: -190.061210 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -55.132 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -665.510813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.510813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.077544 (E_RNA) where: Base-Base interactions energy: -472.602 where: short stacking energy: -188.700 Base-Backbone interact. energy: -0.535 local terms energy: -192.939679 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -56.960 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: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -671.455878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.455878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.061425 (E_RNA) where: Base-Base interactions energy: -479.849 where: short stacking energy: -201.453 Base-Backbone interact. energy: -0.734 local terms energy: -191.478502 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -56.612 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -781.089646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.089646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.773993 (E_RNA) where: Base-Base interactions energy: -554.588 where: short stacking energy: -229.043 Base-Backbone interact. energy: 0.359 local terms energy: -227.545390 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -69.575 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -774.964612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.964612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.242341 (E_RNA) where: Base-Base interactions energy: -557.341 where: short stacking energy: -227.698 Base-Backbone interact. energy: 0.474 local terms energy: -218.374498 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -67.119 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -751.986366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.986366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.392935 (E_RNA) where: Base-Base interactions energy: -528.670 where: short stacking energy: -213.592 Base-Backbone interact. energy: -0.471 local terms energy: -223.251985 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -65.272 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -724.100972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.100972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.411059 (E_RNA) where: Base-Base interactions energy: -513.166 where: short stacking energy: -210.476 Base-Backbone interact. energy: -0.207 local terms energy: -211.037888 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -61.496 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -702.083825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.083825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.479468 (E_RNA) where: Base-Base interactions energy: -498.496 where: short stacking energy: -193.917 Base-Backbone interact. energy: -0.648 local terms energy: -203.334863 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -713.955695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.955695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.560416 (E_RNA) where: Base-Base interactions energy: -512.986 where: short stacking energy: -204.982 Base-Backbone interact. energy: -0.270 local terms energy: -201.304634 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -61.277 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -708.516120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.516120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.315211 (E_RNA) where: Base-Base interactions energy: -494.242 where: short stacking energy: -210.143 Base-Backbone interact. energy: -0.000 local terms energy: -215.072671 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -678.820012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.820012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.617193 (E_RNA) where: Base-Base interactions energy: -486.206 where: short stacking energy: -194.456 Base-Backbone interact. energy: -0.700 local terms energy: -192.711312 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -677.856087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.856087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.410359 (E_RNA) where: Base-Base interactions energy: -482.053 where: short stacking energy: -185.604 Base-Backbone interact. energy: -0.190 local terms energy: -196.167269 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -674.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.604196 (E_RNA) where: Base-Base interactions energy: -489.342 where: short stacking energy: -201.462 Base-Backbone interact. energy: -0.729 local terms energy: -184.532383 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -780.058322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.058322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.266324 (E_RNA) where: Base-Base interactions energy: -544.622 where: short stacking energy: -222.803 Base-Backbone interact. energy: -0.230 local terms energy: -235.414752 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -66.463 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -774.208681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.208681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.956921 (E_RNA) where: Base-Base interactions energy: -545.627 where: short stacking energy: -220.894 Base-Backbone interact. energy: -1.226 local terms energy: -228.104101 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -60.683 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -747.339344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.339344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.156963 (E_RNA) where: Base-Base interactions energy: -536.476 where: short stacking energy: -220.987 Base-Backbone interact. energy: -1.134 local terms energy: -210.546892 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -65.174 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -754.810771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.810771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.244900 (E_RNA) where: Base-Base interactions energy: -539.384 where: short stacking energy: -236.704 Base-Backbone interact. energy: -0.244 local terms energy: -215.617258 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -724.903228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.903228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.352599 (E_RNA) where: Base-Base interactions energy: -539.186 where: short stacking energy: -226.519 Base-Backbone interact. energy: -0.154 local terms energy: -186.013463 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -60.442 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -713.763485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.763485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.522964 (E_RNA) where: Base-Base interactions energy: -510.388 where: short stacking energy: -206.292 Base-Backbone interact. energy: 0.513 local terms energy: -204.647472 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -691.590588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.590588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.099683 (E_RNA) where: Base-Base interactions energy: -500.196 where: short stacking energy: -190.695 Base-Backbone interact. energy: -0.452 local terms energy: -191.452062 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -672.201087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.201087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.875775 (E_RNA) where: Base-Base interactions energy: -491.845 where: short stacking energy: -199.780 Base-Backbone interact. energy: -0.832 local terms energy: -180.198749 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -681.981507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.981507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.651092 (E_RNA) where: Base-Base interactions energy: -488.866 where: short stacking energy: -193.831 Base-Backbone interact. energy: -0.480 local terms energy: -193.305532 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -680.253009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.253009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.925205 (E_RNA) where: Base-Base interactions energy: -482.543 where: short stacking energy: -192.157 Base-Backbone interact. energy: 0.243 local terms energy: -198.624776 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -791.139859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.139859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.549466 (E_RNA) where: Base-Base interactions energy: -572.574 where: short stacking energy: -226.042 Base-Backbone interact. energy: 0.724 local terms energy: -219.699751 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -759.899878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.899878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.548890 (E_RNA) where: Base-Base interactions energy: -535.474 where: short stacking energy: -221.048 Base-Backbone interact. energy: -0.108 local terms energy: -224.966307 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -757.590377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.590377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.831378 (E_RNA) where: Base-Base interactions energy: -529.056 where: short stacking energy: -221.492 Base-Backbone interact. energy: -0.206 local terms energy: -228.568829 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -734.834137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.834137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.288004 (E_RNA) where: Base-Base interactions energy: -535.453 where: short stacking energy: -205.654 Base-Backbone interact. energy: -0.380 local terms energy: -199.455194 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -61.184 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -719.490529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.490529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.725723 (E_RNA) where: Base-Base interactions energy: -512.150 where: short stacking energy: -209.916 Base-Backbone interact. energy: 1.253 local terms energy: -208.828320 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -720.687326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.687326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.455723 (E_RNA) where: Base-Base interactions energy: -507.153 where: short stacking energy: -201.351 Base-Backbone interact. energy: -0.245 local terms energy: -214.057999 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -710.997680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.997680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.410013 (E_RNA) where: Base-Base interactions energy: -505.806 where: short stacking energy: -196.850 Base-Backbone interact. energy: 0.217 local terms energy: -205.820680 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -677.233747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.233747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.599562 (E_RNA) where: Base-Base interactions energy: -492.001 where: short stacking energy: -193.247 Base-Backbone interact. energy: 2.210 local terms energy: -187.808980 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -678.822063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.822063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.351295 (E_RNA) where: Base-Base interactions energy: -479.661 where: short stacking energy: -187.983 Base-Backbone interact. energy: -0.249 local terms energy: -199.442062 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -666.747952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.747952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.653725 (E_RNA) where: Base-Base interactions energy: -477.991 where: short stacking energy: -190.975 Base-Backbone interact. energy: 1.851 local terms energy: -191.513805 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -61.422 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -787.825313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.825313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.267969 (E_RNA) where: Base-Base interactions energy: -565.459 where: short stacking energy: -229.208 Base-Backbone interact. energy: -0.676 local terms energy: -222.133541 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -63.323 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -768.819738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.819738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.021519 (E_RNA) where: Base-Base interactions energy: -532.775 where: short stacking energy: -219.321 Base-Backbone interact. energy: -0.450 local terms energy: -235.796870 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -69.169 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -752.729421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.729421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.625751 (E_RNA) where: Base-Base interactions energy: -527.730 where: short stacking energy: -216.944 Base-Backbone interact. energy: -0.303 local terms energy: -225.592495 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -753.802835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.802835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.396571 (E_RNA) where: Base-Base interactions energy: -526.236 where: short stacking energy: -225.982 Base-Backbone interact. energy: -0.855 local terms energy: -227.306021 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -70.641 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -720.523473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.523473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.074790 (E_RNA) where: Base-Base interactions energy: -514.810 where: short stacking energy: -208.623 Base-Backbone interact. energy: 1.416 local terms energy: -207.681295 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -709.422808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.422808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.112703 (E_RNA) where: Base-Base interactions energy: -514.928 where: short stacking energy: -200.748 Base-Backbone interact. energy: -0.773 local terms energy: -194.411620 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -715.810428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.810428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.409476 (E_RNA) where: Base-Base interactions energy: -511.673 where: short stacking energy: -206.804 Base-Backbone interact. energy: -1.287 local terms energy: -203.449670 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -62.453 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -686.524109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.524109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.027952 (E_RNA) where: Base-Base interactions energy: -483.620 where: short stacking energy: -194.176 Base-Backbone interact. energy: 2.981 local terms energy: -206.388548 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -662.096210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.096210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.895451 (E_RNA) where: Base-Base interactions energy: -481.292 where: short stacking energy: -191.638 Base-Backbone interact. energy: -0.051 local terms energy: -181.552306 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -664.480502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.480502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.859796 (E_RNA) where: Base-Base interactions energy: -478.744 where: short stacking energy: -181.647 Base-Backbone interact. energy: -1.837 local terms energy: -184.279006 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -788.902062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.902062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.451614 (E_RNA) where: Base-Base interactions energy: -564.954 where: short stacking energy: -233.626 Base-Backbone interact. energy: -0.524 local terms energy: -223.973799 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -64.557 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -774.335378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.335378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.663148 (E_RNA) where: Base-Base interactions energy: -548.395 where: short stacking energy: -219.780 Base-Backbone interact. energy: -0.497 local terms energy: -225.771197 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -762.037597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.037597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.149012 (E_RNA) where: Base-Base interactions energy: -529.150 where: short stacking energy: -214.299 Base-Backbone interact. energy: 0.049 local terms energy: -233.047277 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -63.641 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -746.824724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.824724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.227242 (E_RNA) where: Base-Base interactions energy: -534.001 where: short stacking energy: -212.479 Base-Backbone interact. energy: 1.157 local terms energy: -214.383394 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -708.761290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.761290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.657418 (E_RNA) where: Base-Base interactions energy: -512.737 where: short stacking energy: -199.144 Base-Backbone interact. energy: -0.618 local terms energy: -196.302035 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -716.124312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.124312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.688738 (E_RNA) where: Base-Base interactions energy: -513.955 where: short stacking energy: -204.074 Base-Backbone interact. energy: -1.107 local terms energy: -201.626376 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -713.790414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.790414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.908016 (E_RNA) where: Base-Base interactions energy: -510.703 where: short stacking energy: -206.709 Base-Backbone interact. energy: -0.861 local terms energy: -202.343845 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -707.456925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.456925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.191592 (E_RNA) where: Base-Base interactions energy: -510.083 where: short stacking energy: -208.957 Base-Backbone interact. energy: 1.529 local terms energy: -199.637278 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -61.540 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -673.933781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.933781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.265795 (E_RNA) where: Base-Base interactions energy: -489.171 where: short stacking energy: -183.271 Base-Backbone interact. energy: -0.267 local terms energy: -184.828515 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -668.078888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.078888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.054111 (E_RNA) where: Base-Base interactions energy: -483.547 where: short stacking energy: -205.513 Base-Backbone interact. energy: -0.113 local terms energy: -185.394071 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -789.160321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.160321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.434373 (E_RNA) where: Base-Base interactions energy: -551.619 where: short stacking energy: -221.472 Base-Backbone interact. energy: -0.053 local terms energy: -237.762410 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -763.732907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.732907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.976730 (E_RNA) where: Base-Base interactions energy: -539.148 where: short stacking energy: -222.283 Base-Backbone interact. energy: -0.654 local terms energy: -224.174712 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -60.731 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -757.305089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.305089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.653485 (E_RNA) where: Base-Base interactions energy: -538.712 where: short stacking energy: -219.366 Base-Backbone interact. energy: -0.955 local terms energy: -217.986657 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -741.833404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.833404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.367244 (E_RNA) where: Base-Base interactions energy: -525.791 where: short stacking energy: -217.596 Base-Backbone interact. energy: -0.802 local terms energy: -215.775122 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -68.249 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -739.390886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.390886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.284952 (E_RNA) where: Base-Base interactions energy: -526.533 where: short stacking energy: -214.537 Base-Backbone interact. energy: -2.086 local terms energy: -211.665434 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -59.439 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -708.754760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.754760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.275646 (E_RNA) where: Base-Base interactions energy: -500.696 where: short stacking energy: -197.360 Base-Backbone interact. energy: 0.627 local terms energy: -209.206043 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -713.092751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.092751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.446397 (E_RNA) where: Base-Base interactions energy: -504.320 where: short stacking energy: -192.551 Base-Backbone interact. energy: -0.493 local terms energy: -208.633454 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -680.007097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.007097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.528359 (E_RNA) where: Base-Base interactions energy: -484.553 where: short stacking energy: -192.671 Base-Backbone interact. energy: 1.828 local terms energy: -197.803330 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -53.303 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -682.934132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.934132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.776348 (E_RNA) where: Base-Base interactions energy: -498.980 where: short stacking energy: -201.407 Base-Backbone interact. energy: -0.664 local terms energy: -184.132698 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -658.278507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.278507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.134909 (E_RNA) where: Base-Base interactions energy: -479.184 where: short stacking energy: -189.679 Base-Backbone interact. energy: 0.234 local terms energy: -180.185711 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -58.670 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -781.903684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.903684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.116179 (E_RNA) where: Base-Base interactions energy: -558.188 where: short stacking energy: -227.279 Base-Backbone interact. energy: -0.091 local terms energy: -223.837164 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -778.867234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.867234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.243615 (E_RNA) where: Base-Base interactions energy: -541.996 where: short stacking energy: -230.520 Base-Backbone interact. energy: -0.715 local terms energy: -236.531908 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -69.661 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -746.670509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.670509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.997050 (E_RNA) where: Base-Base interactions energy: -525.431 where: short stacking energy: -210.295 Base-Backbone interact. energy: -0.049 local terms energy: -221.517776 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -64.533 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -755.226501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.226501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.908258 (E_RNA) where: Base-Base interactions energy: -532.717 where: short stacking energy: -227.836 Base-Backbone interact. energy: -0.394 local terms energy: -222.797299 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -71.810 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -738.125952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.125952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.701033 (E_RNA) where: Base-Base interactions energy: -523.562 where: short stacking energy: -212.766 Base-Backbone interact. energy: -0.055 local terms energy: -215.083444 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -64.691 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -703.333150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.333150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.206174 (E_RNA) where: Base-Base interactions energy: -491.620 where: short stacking energy: -199.170 Base-Backbone interact. energy: 1.296 local terms energy: -213.882694 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -693.457800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.457800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.074626 (E_RNA) where: Base-Base interactions energy: -491.890 where: short stacking energy: -190.038 Base-Backbone interact. energy: -0.614 local terms energy: -201.571001 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -691.873349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.873349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.144693 (E_RNA) where: Base-Base interactions energy: -502.155 where: short stacking energy: -193.591 Base-Backbone interact. energy: -1.368 local terms energy: -188.621416 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -660.955295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.955295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.551416 (E_RNA) where: Base-Base interactions energy: -483.446 where: short stacking energy: -186.373 Base-Backbone interact. energy: 2.653 local terms energy: -180.757728 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -661.195559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.195559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.927766 (E_RNA) where: Base-Base interactions energy: -474.484 where: short stacking energy: -189.856 Base-Backbone interact. energy: -1.043 local terms energy: -186.400653 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -791.767398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.767398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.083578 (E_RNA) where: Base-Base interactions energy: -556.074 where: short stacking energy: -224.953 Base-Backbone interact. energy: -0.788 local terms energy: -235.221354 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -67.181 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -758.338899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.338899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.526120 (E_RNA) where: Base-Base interactions energy: -546.382 where: short stacking energy: -232.241 Base-Backbone interact. energy: 2.198 local terms energy: -214.342425 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -755.926899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.926899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.164778 (E_RNA) where: Base-Base interactions energy: -546.234 where: short stacking energy: -232.879 Base-Backbone interact. energy: 0.638 local terms energy: -210.568830 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -724.367207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.367207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.878339 (E_RNA) where: Base-Base interactions energy: -519.872 where: short stacking energy: -204.312 Base-Backbone interact. energy: -0.261 local terms energy: -204.744834 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -727.155724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.155724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.551613 (E_RNA) where: Base-Base interactions energy: -522.806 where: short stacking energy: -205.034 Base-Backbone interact. energy: -1.263 local terms energy: -203.482536 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -735.179243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.179243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.085695 (E_RNA) where: Base-Base interactions energy: -519.811 where: short stacking energy: -206.595 Base-Backbone interact. energy: 1.410 local terms energy: -217.684371 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -703.640917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.640917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.176450 (E_RNA) where: Base-Base interactions energy: -499.333 where: short stacking energy: -204.393 Base-Backbone interact. energy: 3.916 local terms energy: -208.759357 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -685.713732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.713732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.152525 (E_RNA) where: Base-Base interactions energy: -491.512 where: short stacking energy: -197.517 Base-Backbone interact. energy: -0.083 local terms energy: -194.557714 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -680.889534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.889534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.396708 (E_RNA) where: Base-Base interactions energy: -484.385 where: short stacking energy: -201.971 Base-Backbone interact. energy: -0.929 local terms energy: -196.081747 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -667.565700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.565700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.338740 (E_RNA) where: Base-Base interactions energy: -489.311 where: short stacking energy: -196.416 Base-Backbone interact. energy: -0.741 local terms energy: -178.287209 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -778.260845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.260845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.792700 (E_RNA) where: Base-Base interactions energy: -534.573 where: short stacking energy: -215.975 Base-Backbone interact. energy: 0.360 local terms energy: -244.579947 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -752.799349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.799349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.375815 (E_RNA) where: Base-Base interactions energy: -526.365 where: short stacking energy: -214.901 Base-Backbone interact. energy: -0.856 local terms energy: -226.154954 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -59.863 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -756.046345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.046345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.279645 (E_RNA) where: Base-Base interactions energy: -536.827 where: short stacking energy: -218.746 Base-Backbone interact. energy: -0.619 local terms energy: -218.833060 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -63.431 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: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -743.860176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.860176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.117354 (E_RNA) where: Base-Base interactions energy: -516.974 where: short stacking energy: -213.587 Base-Backbone interact. energy: -0.208 local terms energy: -226.936074 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -67.461 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -728.337838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.337838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.988550 (E_RNA) where: Base-Base interactions energy: -528.127 where: short stacking energy: -221.441 Base-Backbone interact. energy: -0.768 local terms energy: -200.093210 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -56.672 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -738.180922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.180922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.417507 (E_RNA) where: Base-Base interactions energy: -518.034 where: short stacking energy: -210.031 Base-Backbone interact. energy: -0.584 local terms energy: -219.799221 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -703.648591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.648591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.816903 (E_RNA) where: Base-Base interactions energy: -503.146 where: short stacking energy: -203.545 Base-Backbone interact. energy: -0.697 local terms energy: -199.974248 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -691.430136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.430136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.841289 (E_RNA) where: Base-Base interactions energy: -500.379 where: short stacking energy: -207.346 Base-Backbone interact. energy: -0.189 local terms energy: -191.273392 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -675.469923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.469923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.851557 (E_RNA) where: Base-Base interactions energy: -483.475 where: short stacking energy: -190.534 Base-Backbone interact. energy: -0.487 local terms energy: -191.889151 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -60.744 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -669.273379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.273379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.413618 (E_RNA) where: Base-Base interactions energy: -470.823 where: short stacking energy: -191.502 Base-Backbone interact. energy: -1.437 local terms energy: -198.153148 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -52.359 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -777.792804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.792804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.219822 (E_RNA) where: Base-Base interactions energy: -543.555 where: short stacking energy: -225.985 Base-Backbone interact. energy: -0.649 local terms energy: -234.015855 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -62.549 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -758.360198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.360198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.748657 (E_RNA) where: Base-Base interactions energy: -539.313 where: short stacking energy: -216.424 Base-Backbone interact. energy: 0.056 local terms energy: -219.491409 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -59.445 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -755.057714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.057714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.541128 (E_RNA) where: Base-Base interactions energy: -525.506 where: short stacking energy: -208.249 Base-Backbone interact. energy: -0.727 local terms energy: -229.307771 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -65.382 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -744.751883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.751883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.070681 (E_RNA) where: Base-Base interactions energy: -531.960 where: short stacking energy: -219.262 Base-Backbone interact. energy: -0.958 local terms energy: -212.152536 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -62.735 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -721.394642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.394642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.824158 (E_RNA) where: Base-Base interactions energy: -516.080 where: short stacking energy: -206.008 Base-Backbone interact. energy: -0.374 local terms energy: -205.369799 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -714.630836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.630836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.169282 (E_RNA) where: Base-Base interactions energy: -502.954 where: short stacking energy: -202.100 Base-Backbone interact. energy: -0.701 local terms energy: -211.514179 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -58.305 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -721.517996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.517996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.285535 (E_RNA) where: Base-Base interactions energy: -506.603 where: short stacking energy: -215.094 Base-Backbone interact. energy: -0.948 local terms energy: -214.735066 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -687.662034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.662034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.024287 (E_RNA) where: Base-Base interactions energy: -488.508 where: short stacking energy: -192.871 Base-Backbone interact. energy: -2.313 local terms energy: -197.203025 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -692.858191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.858191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.240276 (E_RNA) where: Base-Base interactions energy: -500.277 where: short stacking energy: -199.989 Base-Backbone interact. energy: -0.154 local terms energy: -192.809220 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -60.580 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -665.229645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.229645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.818835 (E_RNA) where: Base-Base interactions energy: -483.924 where: short stacking energy: -191.841 Base-Backbone interact. energy: -0.447 local terms energy: -181.447795 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -787.942869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.942869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.307086 (E_RNA) where: Base-Base interactions energy: -547.482 where: short stacking energy: -223.303 Base-Backbone interact. energy: -1.357 local terms energy: -239.468570 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -67.667 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -767.704847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.704847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.366255 (E_RNA) where: Base-Base interactions energy: -538.512 where: short stacking energy: -215.918 Base-Backbone interact. energy: -0.772 local terms energy: -229.081627 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -59.533 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -756.663464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.663464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.025492 (E_RNA) where: Base-Base interactions energy: -540.630 where: short stacking energy: -221.388 Base-Backbone interact. energy: -0.312 local terms energy: -216.083600 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -743.698941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.698941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.945481 (E_RNA) where: Base-Base interactions energy: -528.448 where: short stacking energy: -209.143 Base-Backbone interact. energy: 1.661 local terms energy: -218.158320 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -59.571 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: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -728.624230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.624230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.004341 (E_RNA) where: Base-Base interactions energy: -507.128 where: short stacking energy: -204.826 Base-Backbone interact. energy: -0.070 local terms energy: -221.805760 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -733.251290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.251290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.581434 (E_RNA) where: Base-Base interactions energy: -509.416 where: short stacking energy: -212.150 Base-Backbone interact. energy: -0.738 local terms energy: -223.426954 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -67.516 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -701.182914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.182914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.562338 (E_RNA) where: Base-Base interactions energy: -509.578 where: short stacking energy: -199.493 Base-Backbone interact. energy: -0.033 local terms energy: -191.951619 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -692.462829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.462829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.001568 (E_RNA) where: Base-Base interactions energy: -487.076 where: short stacking energy: -190.692 Base-Backbone interact. energy: -0.466 local terms energy: -205.459846 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -664.073570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.073570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.612757 (E_RNA) where: Base-Base interactions energy: -462.880 where: short stacking energy: -187.874 Base-Backbone interact. energy: -0.775 local terms energy: -202.958228 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -64.801 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: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -674.950899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.950899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.630567 (E_RNA) where: Base-Base interactions energy: -484.009 where: short stacking energy: -185.483 Base-Backbone interact. energy: -1.354 local terms energy: -190.267918 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -804.605430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.605430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.962872 (E_RNA) where: Base-Base interactions energy: -568.861 where: short stacking energy: -237.230 Base-Backbone interact. energy: -0.782 local terms energy: -235.319873 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -770.837310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.837310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.406731 (E_RNA) where: Base-Base interactions energy: -556.485 where: short stacking energy: -224.223 Base-Backbone interact. energy: -0.454 local terms energy: -214.468352 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -62.796 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -764.522852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.522852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.732096 (E_RNA) where: Base-Base interactions energy: -552.825 where: short stacking energy: -220.560 Base-Backbone interact. energy: -0.324 local terms energy: -211.582705 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -751.771358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.771358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.266142 (E_RNA) where: Base-Base interactions energy: -542.521 where: short stacking energy: -218.722 Base-Backbone interact. energy: -0.064 local terms energy: -209.681211 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -62.770 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -725.037460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.037460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.481022 (E_RNA) where: Base-Base interactions energy: -510.945 where: short stacking energy: -210.276 Base-Backbone interact. energy: -0.970 local terms energy: -213.566493 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -64.287 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -706.249368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.249368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.918318 (E_RNA) where: Base-Base interactions energy: -505.697 where: short stacking energy: -195.941 Base-Backbone interact. energy: -0.563 local terms energy: -200.658278 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -713.758436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.758436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.117103 (E_RNA) where: Base-Base interactions energy: -520.019 where: short stacking energy: -212.941 Base-Backbone interact. energy: 0.469 local terms energy: -194.566274 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -728.271577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.271577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.372261 (E_RNA) where: Base-Base interactions energy: -525.276 where: short stacking energy: -220.657 Base-Backbone interact. energy: -0.366 local terms energy: -202.730700 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -56.842 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -668.240168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.240168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.821233 (E_RNA) where: Base-Base interactions energy: -488.422 where: short stacking energy: -189.451 Base-Backbone interact. energy: -0.541 local terms energy: -179.858235 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -56.241 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -675.046985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.046985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.440489 (E_RNA) where: Base-Base interactions energy: -490.214 where: short stacking energy: -196.871 Base-Backbone interact. energy: -0.449 local terms energy: -184.777575 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -57.593 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -795.226328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.226328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.425552 (E_RNA) where: Base-Base interactions energy: -567.243 where: short stacking energy: -231.936 Base-Backbone interact. energy: 1.190 local terms energy: -229.372404 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -784.271611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.271611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.648920 (E_RNA) where: Base-Base interactions energy: -550.463 where: short stacking energy: -222.473 Base-Backbone interact. energy: -1.073 local terms energy: -233.112702 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -759.588522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.588522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.019191 (E_RNA) where: Base-Base interactions energy: -527.119 where: short stacking energy: -217.264 Base-Backbone interact. energy: -0.330 local terms energy: -232.570086 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -746.418832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.418832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.145228 (E_RNA) where: Base-Base interactions energy: -524.672 where: short stacking energy: -202.395 Base-Backbone interact. energy: 0.977 local terms energy: -223.450433 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -740.981296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.981296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.016539 (E_RNA) where: Base-Base interactions energy: -522.156 where: short stacking energy: -217.255 Base-Backbone interact. energy: -0.439 local terms energy: -219.421583 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -717.964674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.964674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.404017 (E_RNA) where: Base-Base interactions energy: -510.157 where: short stacking energy: -202.440 Base-Backbone interact. energy: -0.911 local terms energy: -207.336504 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -701.723799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.723799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.257702 (E_RNA) where: Base-Base interactions energy: -495.985 where: short stacking energy: -197.414 Base-Backbone interact. energy: -0.060 local terms energy: -206.212782 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -692.102597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.102597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.485111 (E_RNA) where: Base-Base interactions energy: -485.411 where: short stacking energy: -206.462 Base-Backbone interact. energy: -0.329 local terms energy: -206.745520 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -655.713507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.713507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.172553 (E_RNA) where: Base-Base interactions energy: -479.661 where: short stacking energy: -191.202 Base-Backbone interact. energy: 0.858 local terms energy: -177.369847 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -646.220969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.220969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.281431 (E_RNA) where: Base-Base interactions energy: -469.769 where: short stacking energy: -183.472 Base-Backbone interact. energy: -1.444 local terms energy: -176.068324 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -794.328988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.328988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.592925 (E_RNA) where: Base-Base interactions energy: -556.872 where: short stacking energy: -217.185 Base-Backbone interact. energy: -0.471 local terms energy: -237.250340 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -769.358122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.358122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.637366 (E_RNA) where: Base-Base interactions energy: -538.844 where: short stacking energy: -216.341 Base-Backbone interact. energy: -1.003 local terms energy: -229.790274 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -65.488 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -759.909504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.909504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.561574 (E_RNA) where: Base-Base interactions energy: -546.696 where: short stacking energy: -215.860 Base-Backbone interact. energy: 0.166 local terms energy: -214.032232 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -65.854 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -743.714030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.714030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.390348 (E_RNA) where: Base-Base interactions energy: -524.050 where: short stacking energy: -207.559 Base-Backbone interact. energy: 0.976 local terms energy: -221.316120 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -705.753184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.753184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.182027 (E_RNA) where: Base-Base interactions energy: -509.471 where: short stacking energy: -207.800 Base-Backbone interact. energy: -0.806 local terms energy: -195.904893 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -711.652866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.652866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.654175 (E_RNA) where: Base-Base interactions energy: -513.224 where: short stacking energy: -204.131 Base-Backbone interact. energy: -0.136 local terms energy: -199.293815 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -697.050738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.050738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.519504 (E_RNA) where: Base-Base interactions energy: -499.376 where: short stacking energy: -200.788 Base-Backbone interact. energy: -0.258 local terms energy: -197.884971 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -672.155648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.155648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.387778 (E_RNA) where: Base-Base interactions energy: -481.396 where: short stacking energy: -185.868 Base-Backbone interact. energy: 0.286 local terms energy: -191.278256 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -55.426 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -677.560651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.560651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.072036 (E_RNA) where: Base-Base interactions energy: -484.363 where: short stacking energy: -197.405 Base-Backbone interact. energy: -0.228 local terms energy: -193.481456 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -55.429 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -669.147744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.147744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.589050 (E_RNA) where: Base-Base interactions energy: -476.688 where: short stacking energy: -195.363 Base-Backbone interact. energy: -0.574 local terms energy: -192.326984 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -53.675 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -778.586570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.586570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.195145 (E_RNA) where: Base-Base interactions energy: -544.422 where: short stacking energy: -224.947 Base-Backbone interact. energy: -0.349 local terms energy: -234.424690 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -782.708286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.708286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.224067 (E_RNA) where: Base-Base interactions energy: -556.544 where: short stacking energy: -224.155 Base-Backbone interact. energy: -1.358 local terms energy: -225.322315 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -64.275 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -763.006088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.006088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.614074 (E_RNA) where: Base-Base interactions energy: -542.267 where: short stacking energy: -213.063 Base-Backbone interact. energy: -1.249 local terms energy: -220.098325 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -59.939 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -746.823875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.823875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.220180 (E_RNA) where: Base-Base interactions energy: -522.736 where: short stacking energy: -207.851 Base-Backbone interact. energy: -1.525 local terms energy: -222.958899 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -65.760 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -745.755546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.755546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.330009 (E_RNA) where: Base-Base interactions energy: -525.038 where: short stacking energy: -213.341 Base-Backbone interact. energy: -0.720 local terms energy: -220.571896 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -708.635230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.635230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.315369 (E_RNA) where: Base-Base interactions energy: -517.050 where: short stacking energy: -201.683 Base-Backbone interact. energy: 0.895 local terms energy: -193.160493 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -61.564 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -697.401999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.401999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.712334 (E_RNA) where: Base-Base interactions energy: -489.684 where: short stacking energy: -189.286 Base-Backbone interact. energy: 1.323 local terms energy: -209.351982 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -701.670543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.670543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.286669 (E_RNA) where: Base-Base interactions energy: -502.121 where: short stacking energy: -198.656 Base-Backbone interact. energy: -0.769 local terms energy: -199.396424 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -55.224 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -673.052218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.052218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.740210 (E_RNA) where: Base-Base interactions energy: -468.974 where: short stacking energy: -180.277 Base-Backbone interact. energy: -1.829 local terms energy: -202.937198 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -658.539809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.539809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.306301 (E_RNA) where: Base-Base interactions energy: -478.123 where: short stacking energy: -188.346 Base-Backbone interact. energy: -0.718 local terms energy: -180.465625 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -778.349228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.349228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.031842 (E_RNA) where: Base-Base interactions energy: -561.526 where: short stacking energy: -233.918 Base-Backbone interact. energy: -0.990 local terms energy: -216.515464 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -62.966 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -776.979139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.979139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.447839 (E_RNA) where: Base-Base interactions energy: -553.801 where: short stacking energy: -222.418 Base-Backbone interact. energy: -0.375 local terms energy: -223.272418 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -771.826978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.826978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.161197 (E_RNA) where: Base-Base interactions energy: -540.822 where: short stacking energy: -227.915 Base-Backbone interact. energy: 0.979 local terms energy: -232.317387 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -68.639 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -731.979346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.979346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.304576 (E_RNA) where: Base-Base interactions energy: -529.546 where: short stacking energy: -204.479 Base-Backbone interact. energy: 0.043 local terms energy: -202.801316 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -728.220291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.220291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.386908 (E_RNA) where: Base-Base interactions energy: -531.639 where: short stacking energy: -212.309 Base-Backbone interact. energy: -0.074 local terms energy: -196.673403 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -57.570 Dist. restrs. and SS energy: 0.167 (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: 191 Temperature: 1.150000 Total energy: -703.588137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.588137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.983849 (E_RNA) where: Base-Base interactions energy: -503.719 where: short stacking energy: -199.045 Base-Backbone interact. energy: -0.225 local terms energy: -200.040068 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -57.795 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -705.738425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.738425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.899291 (E_RNA) where: Base-Base interactions energy: -498.414 where: short stacking energy: -202.341 Base-Backbone interact. energy: 1.181 local terms energy: -209.665928 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -689.267265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.267265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.845242 (E_RNA) where: Base-Base interactions energy: -483.420 where: short stacking energy: -197.286 Base-Backbone interact. energy: -1.012 local terms energy: -205.413564 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -674.610737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.610737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.067302 (E_RNA) where: Base-Base interactions energy: -480.813 where: short stacking energy: -191.903 Base-Backbone interact. energy: -0.330 local terms energy: -193.924558 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -673.750477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.750477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.309293 (E_RNA) where: Base-Base interactions energy: -474.778 where: short stacking energy: -197.645 Base-Backbone interact. energy: -0.403 local terms energy: -199.128041 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -788.091226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.091226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.223560 (E_RNA) where: Base-Base interactions energy: -552.903 where: short stacking energy: -232.618 Base-Backbone interact. energy: -0.572 local terms energy: -234.748082 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -780.234638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.234638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.542953 (E_RNA) where: Base-Base interactions energy: -553.007 where: short stacking energy: -228.510 Base-Backbone interact. energy: -1.305 local terms energy: -226.231099 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -64.792 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -775.814680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.814680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.948024 (E_RNA) where: Base-Base interactions energy: -544.921 where: short stacking energy: -221.135 Base-Backbone interact. energy: 0.202 local terms energy: -231.229420 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -737.192895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.192895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.985758 (E_RNA) where: Base-Base interactions energy: -523.810 where: short stacking energy: -211.910 Base-Backbone interact. energy: -0.734 local terms energy: -213.441646 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -62.428 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -735.776991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.776991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.053562 (E_RNA) where: Base-Base interactions energy: -518.672 where: short stacking energy: -217.212 Base-Backbone interact. energy: -1.586 local terms energy: -215.795283 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -729.969006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.969006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.209061 (E_RNA) where: Base-Base interactions energy: -514.698 where: short stacking energy: -208.701 Base-Backbone interact. energy: -1.644 local terms energy: -213.867718 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -61.565 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -686.999664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.999664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.145886 (E_RNA) where: Base-Base interactions energy: -489.843 where: short stacking energy: -186.742 Base-Backbone interact. energy: -1.056 local terms energy: -196.246390 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -693.509992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.509992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.136572 (E_RNA) where: Base-Base interactions energy: -499.644 where: short stacking energy: -195.703 Base-Backbone interact. energy: -0.515 local terms energy: -194.977351 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -47.301 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: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -675.434497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.434497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.105302 (E_RNA) where: Base-Base interactions energy: -484.873 where: short stacking energy: -189.837 Base-Backbone interact. energy: -0.358 local terms energy: -190.874079 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -645.080077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.080077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.857212 (E_RNA) where: Base-Base interactions energy: -458.320 where: short stacking energy: -174.080 Base-Backbone interact. energy: -0.055 local terms energy: -187.482592 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -773.694590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.694590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.892101 (E_RNA) where: Base-Base interactions energy: -535.030 where: short stacking energy: -216.776 Base-Backbone interact. energy: -1.537 local terms energy: -237.325009 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -776.789039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.789039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.817509 (E_RNA) where: Base-Base interactions energy: -558.048 where: short stacking energy: -221.328 Base-Backbone interact. energy: 1.438 local terms energy: -221.208033 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -62.998 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -771.215644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.215644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.904428 (E_RNA) where: Base-Base interactions energy: -540.583 where: short stacking energy: -216.349 Base-Backbone interact. energy: -0.254 local terms energy: -231.066485 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -66.149 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -743.567544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.567544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.909686 (E_RNA) where: Base-Base interactions energy: -526.369 where: short stacking energy: -221.496 Base-Backbone interact. energy: -0.176 local terms energy: -217.364866 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -725.189964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.189964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.600529 (E_RNA) where: Base-Base interactions energy: -509.034 where: short stacking energy: -200.182 Base-Backbone interact. energy: -0.511 local terms energy: -216.055465 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -715.619026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.619026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.808646 (E_RNA) where: Base-Base interactions energy: -497.992 where: short stacking energy: -194.171 Base-Backbone interact. energy: -0.409 local terms energy: -218.407581 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -690.853531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.853531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.423018 (E_RNA) where: Base-Base interactions energy: -491.698 where: short stacking energy: -201.133 Base-Backbone interact. energy: -0.829 local terms energy: -198.896308 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -59.498 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -690.448557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.448557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.964853 (E_RNA) where: Base-Base interactions energy: -496.352 where: short stacking energy: -201.524 Base-Backbone interact. energy: -0.381 local terms energy: -194.231994 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -59.179 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -660.398254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.398254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.711204 (E_RNA) where: Base-Base interactions energy: -485.397 where: short stacking energy: -188.320 Base-Backbone interact. energy: 0.135 local terms energy: -175.450055 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -55.389 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -668.156896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.156896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.784508 (E_RNA) where: Base-Base interactions energy: -484.236 where: short stacking energy: -197.086 Base-Backbone interact. energy: -1.231 local terms energy: -183.316955 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -62.474 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -787.653975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.653975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.876960 (E_RNA) where: Base-Base interactions energy: -567.893 where: short stacking energy: -224.768 Base-Backbone interact. energy: -0.152 local terms energy: -219.831711 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -764.284702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.284702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.817310 (E_RNA) where: Base-Base interactions energy: -537.794 where: short stacking energy: -217.832 Base-Backbone interact. energy: -0.047 local terms energy: -226.976268 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -757.087254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.087254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.848519 (E_RNA) where: Base-Base interactions energy: -528.030 where: short stacking energy: -214.655 Base-Backbone interact. energy: -0.261 local terms energy: -229.557732 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -739.392471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.392471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.856524 (E_RNA) where: Base-Base interactions energy: -523.169 where: short stacking energy: -205.410 Base-Backbone interact. energy: -0.822 local terms energy: -215.865965 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -59.693 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -736.813054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.813054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.621156 (E_RNA) where: Base-Base interactions energy: -515.490 where: short stacking energy: -214.777 Base-Backbone interact. energy: -0.204 local terms energy: -221.927268 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -721.369602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.369602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.747175 (E_RNA) where: Base-Base interactions energy: -512.948 where: short stacking energy: -216.504 Base-Backbone interact. energy: -0.717 local terms energy: -208.082193 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -56.389 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -693.354588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.354588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.725540 (E_RNA) where: Base-Base interactions energy: -517.543 where: short stacking energy: -195.912 Base-Backbone interact. energy: -0.536 local terms energy: -175.645654 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -692.391960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.391960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.035771 (E_RNA) where: Base-Base interactions energy: -505.141 where: short stacking energy: -207.030 Base-Backbone interact. energy: 1.118 local terms energy: -189.012700 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -59.305 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -652.893054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.893054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.331993 (E_RNA) where: Base-Base interactions energy: -479.799 where: short stacking energy: -183.244 Base-Backbone interact. energy: -0.250 local terms energy: -174.283153 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -669.101706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.101706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.096432 (E_RNA) where: Base-Base interactions energy: -477.780 where: short stacking energy: -185.362 Base-Backbone interact. energy: 1.959 local terms energy: -194.275036 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -52.030 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: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -784.603527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.603527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.399527 (E_RNA) where: Base-Base interactions energy: -558.841 where: short stacking energy: -232.881 Base-Backbone interact. energy: 3.455 local terms energy: -230.013086 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -771.517299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.517299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.040164 (E_RNA) where: Base-Base interactions energy: -552.015 where: short stacking energy: -236.481 Base-Backbone interact. energy: -1.555 local terms energy: -218.470684 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -741.779557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.779557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.628422 (E_RNA) where: Base-Base interactions energy: -521.669 where: short stacking energy: -214.298 Base-Backbone interact. energy: -0.237 local terms energy: -220.722626 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -731.265231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.265231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.763876 (E_RNA) where: Base-Base interactions energy: -516.176 where: short stacking energy: -212.890 Base-Backbone interact. energy: -0.604 local terms energy: -214.983763 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -63.491 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -749.987769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.987769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.790856 (E_RNA) where: Base-Base interactions energy: -539.103 where: short stacking energy: -215.447 Base-Backbone interact. energy: -0.971 local terms energy: -210.716423 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -726.629752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.629752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.429617 (E_RNA) where: Base-Base interactions energy: -507.394 where: short stacking energy: -204.766 Base-Backbone interact. energy: 0.727 local terms energy: -220.762803 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -60.207 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -698.637522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.637522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.935600 (E_RNA) where: Base-Base interactions energy: -497.930 where: short stacking energy: -191.836 Base-Backbone interact. energy: -0.797 local terms energy: -200.208644 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -58.240 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -672.484686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.484686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.996794 (E_RNA) where: Base-Base interactions energy: -489.583 where: short stacking energy: -189.048 Base-Backbone interact. energy: 0.384 local terms energy: -183.797716 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -664.282836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.282836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.997037 (E_RNA) where: Base-Base interactions energy: -482.860 where: short stacking energy: -186.086 Base-Backbone interact. energy: -0.628 local terms energy: -181.509458 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -679.259905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.259905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.970445 (E_RNA) where: Base-Base interactions energy: -493.819 where: short stacking energy: -187.429 Base-Backbone interact. energy: -0.088 local terms energy: -186.063484 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -54.601 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -776.782878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.782878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.094565 (E_RNA) where: Base-Base interactions energy: -530.245 where: short stacking energy: -213.666 Base-Backbone interact. energy: -2.069 local terms energy: -244.780867 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -790.647866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.647866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.845522 (E_RNA) where: Base-Base interactions energy: -563.839 where: short stacking energy: -232.139 Base-Backbone interact. energy: -0.539 local terms energy: -226.467612 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -749.772019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.772019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.955186 (E_RNA) where: Base-Base interactions energy: -524.689 where: short stacking energy: -216.617 Base-Backbone interact. energy: -0.615 local terms energy: -224.651257 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -63.186 Dist. restrs. and SS energy: 0.183 (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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -737.311631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.311631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.743943 (E_RNA) where: Base-Base interactions energy: -516.722 where: short stacking energy: -207.663 Base-Backbone interact. energy: -0.486 local terms energy: -220.535643 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -745.171968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.171968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.384689 (E_RNA) where: Base-Base interactions energy: -547.382 where: short stacking energy: -218.828 Base-Backbone interact. energy: 1.694 local terms energy: -199.697036 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -708.649111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.649111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.935381 (E_RNA) where: Base-Base interactions energy: -504.715 where: short stacking energy: -204.319 Base-Backbone interact. energy: -0.012 local terms energy: -204.208375 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -56.827 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -700.634651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.634651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.363064 (E_RNA) where: Base-Base interactions energy: -495.103 where: short stacking energy: -197.508 Base-Backbone interact. energy: -0.286 local terms energy: -205.974187 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -678.416257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.416257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.619936 (E_RNA) where: Base-Base interactions energy: -483.797 where: short stacking energy: -192.085 Base-Backbone interact. energy: -0.523 local terms energy: -195.300139 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -55.915 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -692.021346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.021346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.133452 (E_RNA) where: Base-Base interactions energy: -494.840 where: short stacking energy: -196.216 Base-Backbone interact. energy: -0.654 local terms energy: -197.639690 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -654.915980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.915980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.594336 (E_RNA) where: Base-Base interactions energy: -470.679 where: short stacking energy: -182.876 Base-Backbone interact. energy: -0.404 local terms energy: -184.511290 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -60.042 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: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -789.403673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.403673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.923327 (E_RNA) where: Base-Base interactions energy: -556.923 where: short stacking energy: -237.177 Base-Backbone interact. energy: -0.018 local terms energy: -232.982474 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -70.322 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -783.837131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.837131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.209651 (E_RNA) where: Base-Base interactions energy: -557.238 where: short stacking energy: -224.470 Base-Backbone interact. energy: 5.271 local terms energy: -232.242906 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -754.415034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.415034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.637009 (E_RNA) where: Base-Base interactions energy: -542.372 where: short stacking energy: -224.805 Base-Backbone interact. energy: -0.151 local terms energy: -212.114098 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -753.345117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.345117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.227103 (E_RNA) where: Base-Base interactions energy: -549.468 where: short stacking energy: -217.175 Base-Backbone interact. energy: -2.256 local terms energy: -202.503935 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -61.072 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -723.698914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.698914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.285499 (E_RNA) where: Base-Base interactions energy: -513.852 where: short stacking energy: -210.627 Base-Backbone interact. energy: -1.025 local terms energy: -209.408507 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -59.768 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -727.610567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.610567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.170963 (E_RNA) where: Base-Base interactions energy: -520.543 where: short stacking energy: -206.824 Base-Backbone interact. energy: -0.278 local terms energy: -207.349529 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -56.653 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -694.662699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.662699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.210451 (E_RNA) where: Base-Base interactions energy: -486.737 where: short stacking energy: -192.487 Base-Backbone interact. energy: 0.000 local terms energy: -208.473191 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -689.554837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.554837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.537801 (E_RNA) where: Base-Base interactions energy: -504.923 where: short stacking energy: -203.230 Base-Backbone interact. energy: -0.062 local terms energy: -185.553351 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -67.014 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -675.699084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.699084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.299314 (E_RNA) where: Base-Base interactions energy: -486.620 where: short stacking energy: -188.620 Base-Backbone interact. energy: -1.049 local terms energy: -188.630025 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -665.035852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.035852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.648376 (E_RNA) where: Base-Base interactions energy: -474.861 where: short stacking energy: -183.908 Base-Backbone interact. energy: -0.254 local terms energy: -190.532965 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -791.714037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.714037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.833438 (E_RNA) where: Base-Base interactions energy: -562.677 where: short stacking energy: -235.458 Base-Backbone interact. energy: -0.044 local terms energy: -229.111924 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -70.238 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -773.482548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.482548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.850586 (E_RNA) where: Base-Base interactions energy: -555.723 where: short stacking energy: -232.223 Base-Backbone interact. energy: -0.374 local terms energy: -217.754326 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -760.817932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.817932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.855809 (E_RNA) where: Base-Base interactions energy: -542.962 where: short stacking energy: -215.737 Base-Backbone interact. energy: -1.167 local terms energy: -217.726975 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -64.085 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -745.128458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.128458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.865130 (E_RNA) where: Base-Base interactions energy: -528.078 where: short stacking energy: -220.122 Base-Backbone interact. energy: -0.275 local terms energy: -217.512106 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -753.114970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.114970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.513097 (E_RNA) where: Base-Base interactions energy: -524.135 where: short stacking energy: -225.089 Base-Backbone interact. energy: -1.330 local terms energy: -228.048411 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -66.309 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -718.060859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.060859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.675235 (E_RNA) where: Base-Base interactions energy: -528.539 where: short stacking energy: -204.579 Base-Backbone interact. energy: -0.432 local terms energy: -189.704164 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -697.040890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.040890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.261472 (E_RNA) where: Base-Base interactions energy: -498.206 where: short stacking energy: -191.369 Base-Backbone interact. energy: -0.747 local terms energy: -198.307985 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -58.565 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -703.486581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.486581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.714836 (E_RNA) where: Base-Base interactions energy: -495.349 where: short stacking energy: -199.416 Base-Backbone interact. energy: -0.118 local terms energy: -208.248340 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -63.323 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -672.237334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.237334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.997046 (E_RNA) where: Base-Base interactions energy: -478.366 where: short stacking energy: -185.078 Base-Backbone interact. energy: -1.057 local terms energy: -193.574346 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -644.814357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.814357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.473055 (E_RNA) where: Base-Base interactions energy: -460.321 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.690 local terms energy: -184.462869 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -783.792359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.792359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.001428 (E_RNA) where: Base-Base interactions energy: -548.120 where: short stacking energy: -231.675 Base-Backbone interact. energy: 0.079 local terms energy: -235.961160 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -68.826 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -779.860643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.860643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.146416 (E_RNA) where: Base-Base interactions energy: -548.955 where: short stacking energy: -218.808 Base-Backbone interact. energy: 0.194 local terms energy: -231.384915 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -769.534609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.534609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.970405 (E_RNA) where: Base-Base interactions energy: -541.694 where: short stacking energy: -222.135 Base-Backbone interact. energy: -0.549 local terms energy: -227.727374 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -730.618642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.618642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.985468 (E_RNA) where: Base-Base interactions energy: -527.548 where: short stacking energy: -225.245 Base-Backbone interact. energy: 2.148 local terms energy: -205.585143 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -724.824294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.824294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.236472 (E_RNA) where: Base-Base interactions energy: -519.635 where: short stacking energy: -209.993 Base-Backbone interact. energy: -0.477 local terms energy: -205.124576 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -58.729 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -732.675486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.675486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.178643 (E_RNA) where: Base-Base interactions energy: -512.703 where: short stacking energy: -212.074 Base-Backbone interact. energy: -0.794 local terms energy: -219.682383 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -689.535028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.535028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.229962 (E_RNA) where: Base-Base interactions energy: -504.238 where: short stacking energy: -192.626 Base-Backbone interact. energy: 0.230 local terms energy: -186.222167 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -691.486912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.486912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.120698 (E_RNA) where: Base-Base interactions energy: -481.477 where: short stacking energy: -195.062 Base-Backbone interact. energy: -0.330 local terms energy: -210.313669 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -658.487174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.487174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.587897 (E_RNA) where: Base-Base interactions energy: -467.497 where: short stacking energy: -195.849 Base-Backbone interact. energy: -0.016 local terms energy: -193.074903 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -64.029 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -651.969874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.146790 (E_RNA) where: Base-Base interactions energy: -479.516 where: short stacking energy: -190.996 Base-Backbone interact. energy: 1.123 local terms energy: -173.754004 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 0.177 (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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -783.918987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.918987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.285967 (E_RNA) where: Base-Base interactions energy: -549.607 where: short stacking energy: -221.425 Base-Backbone interact. energy: -0.759 local terms energy: -233.919625 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -65.558 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -769.188183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.188183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.558808 (E_RNA) where: Base-Base interactions energy: -547.944 where: short stacking energy: -222.707 Base-Backbone interact. energy: -0.606 local terms energy: -221.008681 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -62.291 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -753.105901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.105901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.589314 (E_RNA) where: Base-Base interactions energy: -532.271 where: short stacking energy: -214.376 Base-Backbone interact. energy: -0.709 local terms energy: -220.610034 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -69.476 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -734.648771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.648771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.972313 (E_RNA) where: Base-Base interactions energy: -534.514 where: short stacking energy: -221.125 Base-Backbone interact. energy: -0.383 local terms energy: -200.075258 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -758.623100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.623100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.173432 (E_RNA) where: Base-Base interactions energy: -534.973 where: short stacking energy: -210.110 Base-Backbone interact. energy: 1.007 local terms energy: -225.207299 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -63.174 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -705.372938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.372938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.930024 (E_RNA) where: Base-Base interactions energy: -495.733 where: short stacking energy: -195.502 Base-Backbone interact. energy: 0.164 local terms energy: -210.360966 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -58.378 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -715.706454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.706454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.330022 (E_RNA) where: Base-Base interactions energy: -511.172 where: short stacking energy: -210.818 Base-Backbone interact. energy: -0.900 local terms energy: -204.258460 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -693.112916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.112916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.311918 (E_RNA) where: Base-Base interactions energy: -516.377 where: short stacking energy: -203.480 Base-Backbone interact. energy: 2.464 local terms energy: -179.399228 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -676.278215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.278215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.617474 (E_RNA) where: Base-Base interactions energy: -477.625 where: short stacking energy: -192.248 Base-Backbone interact. energy: -2.077 local terms energy: -196.916001 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -59.141 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -645.628815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.628815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.833252 (E_RNA) where: Base-Base interactions energy: -456.058 where: short stacking energy: -179.285 Base-Backbone interact. energy: 0.943 local terms energy: -191.718189 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -52.917 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: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -793.614895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.614895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.110430 (E_RNA) where: Base-Base interactions energy: -554.973 where: short stacking energy: -235.701 Base-Backbone interact. energy: -1.524 local terms energy: -237.613557 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -778.019595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.019595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.290847 (E_RNA) where: Base-Base interactions energy: -550.335 where: short stacking energy: -221.250 Base-Backbone interact. energy: -0.481 local terms energy: -227.474425 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -740.908699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.908699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.947517 (E_RNA) where: Base-Base interactions energy: -542.837 where: short stacking energy: -215.673 Base-Backbone interact. energy: -0.574 local terms energy: -198.536193 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -731.681418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.681418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.892259 (E_RNA) where: Base-Base interactions energy: -516.068 where: short stacking energy: -210.257 Base-Backbone interact. energy: -0.140 local terms energy: -215.684534 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -58.294 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -718.926151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.926151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.939749 (E_RNA) where: Base-Base interactions energy: -507.217 where: short stacking energy: -193.922 Base-Backbone interact. energy: -0.610 local terms energy: -212.112682 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -700.666670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.666670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.471428 (E_RNA) where: Base-Base interactions energy: -500.449 where: short stacking energy: -200.198 Base-Backbone interact. energy: -0.198 local terms energy: -200.824241 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -686.521594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.521594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.653176 (E_RNA) where: Base-Base interactions energy: -489.563 where: short stacking energy: -186.909 Base-Backbone interact. energy: -0.170 local terms energy: -197.920621 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -691.292509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.292509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.751915 (E_RNA) where: Base-Base interactions energy: -489.518 where: short stacking energy: -207.806 Base-Backbone interact. energy: -0.605 local terms energy: -201.628282 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -58.985 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -685.809296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.809296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.983084 (E_RNA) where: Base-Base interactions energy: -492.305 where: short stacking energy: -195.878 Base-Backbone interact. energy: 0.196 local terms energy: -193.874676 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. 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: -667.307425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.307425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.569863 (E_RNA) where: Base-Base interactions energy: -482.631 where: short stacking energy: -198.183 Base-Backbone interact. energy: -0.486 local terms energy: -185.452458 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -55.406 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: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -795.028483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.028483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.211298 (E_RNA) where: Base-Base interactions energy: -566.027 where: short stacking energy: -228.908 Base-Backbone interact. energy: -1.242 local terms energy: -227.941626 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -68.540 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -769.365686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.365686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.841699 (E_RNA) where: Base-Base interactions energy: -527.601 where: short stacking energy: -230.737 Base-Backbone interact. energy: -1.383 local terms energy: -240.857201 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -742.521956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.521956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.810642 (E_RNA) where: Base-Base interactions energy: -527.157 where: short stacking energy: -225.060 Base-Backbone interact. energy: -0.546 local terms energy: -215.107291 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -58.653 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -749.182348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.182348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.591619 (E_RNA) where: Base-Base interactions energy: -544.907 where: short stacking energy: -227.506 Base-Backbone interact. energy: -0.414 local terms energy: -204.270517 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -732.555744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.555744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.242824 (E_RNA) where: Base-Base interactions energy: -512.129 where: short stacking energy: -206.177 Base-Backbone interact. energy: 0.318 local terms energy: -221.432677 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -62.357 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -717.472604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.472604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.997293 (E_RNA) where: Base-Base interactions energy: -511.591 where: short stacking energy: -207.377 Base-Backbone interact. energy: -0.114 local terms energy: -206.292955 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -699.135932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.135932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.428632 (E_RNA) where: Base-Base interactions energy: -496.098 where: short stacking energy: -199.258 Base-Backbone interact. energy: -0.112 local terms energy: -203.218552 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -58.007 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -693.231127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.231127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.312079 (E_RNA) where: Base-Base interactions energy: -480.408 where: short stacking energy: -188.785 Base-Backbone interact. energy: 0.090 local terms energy: -213.993804 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -55.731 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -675.926717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.926717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.455251 (E_RNA) where: Base-Base interactions energy: -487.862 where: short stacking energy: -191.383 Base-Backbone interact. energy: 0.146 local terms energy: -188.739308 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -55.729 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -690.159914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.159914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.345201 (E_RNA) where: Base-Base interactions energy: -488.198 where: short stacking energy: -193.908 Base-Backbone interact. energy: -0.417 local terms energy: -202.730268 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -793.919841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.919841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.130348 (E_RNA) where: Base-Base interactions energy: -556.840 where: short stacking energy: -227.714 Base-Backbone interact. energy: -1.601 local terms energy: -235.688899 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -747.290933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.290933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.628578 (E_RNA) where: Base-Base interactions energy: -531.319 where: short stacking energy: -218.064 Base-Backbone interact. energy: 0.181 local terms energy: -216.490155 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -758.463093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.463093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.722787 (E_RNA) where: Base-Base interactions energy: -538.850 where: short stacking energy: -226.807 Base-Backbone interact. energy: -0.054 local terms energy: -219.818981 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -739.160916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.160916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.721191 (E_RNA) where: Base-Base interactions energy: -522.507 where: short stacking energy: -214.525 Base-Backbone interact. energy: -0.629 local terms energy: -216.585122 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -713.960847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.960847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.551079 (E_RNA) where: Base-Base interactions energy: -508.356 where: short stacking energy: -209.126 Base-Backbone interact. energy: -0.700 local terms energy: -205.494607 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -57.014 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -696.665761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.665761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.159287 (E_RNA) where: Base-Base interactions energy: -498.931 where: short stacking energy: -190.748 Base-Backbone interact. energy: -0.211 local terms energy: -198.017116 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -56.865 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -692.356306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.356306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.467659 (E_RNA) where: Base-Base interactions energy: -489.163 where: short stacking energy: -202.595 Base-Backbone interact. energy: -2.076 local terms energy: -202.228799 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -677.155177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.155177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.819480 (E_RNA) where: Base-Base interactions energy: -487.000 where: short stacking energy: -185.090 Base-Backbone interact. energy: -0.649 local terms energy: -190.169819 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -671.062759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.062759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.766487 (E_RNA) where: Base-Base interactions energy: -473.173 where: short stacking energy: -187.702 Base-Backbone interact. energy: -0.144 local terms energy: -198.449417 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -656.738126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.738126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.026959 (E_RNA) where: Base-Base interactions energy: -465.605 where: short stacking energy: -186.152 Base-Backbone interact. energy: -1.041 local terms energy: -191.381047 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -56.961 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -807.161979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.161979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.451161 (E_RNA) where: Base-Base interactions energy: -569.045 where: short stacking energy: -231.438 Base-Backbone interact. energy: 0.038 local terms energy: -238.444113 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -66.791 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -754.931264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.931264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.702497 (E_RNA) where: Base-Base interactions energy: -530.557 where: short stacking energy: -224.537 Base-Backbone interact. energy: 0.248 local terms energy: -225.392886 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -65.813 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -758.452763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.452763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.929597 (E_RNA) where: Base-Base interactions energy: -542.634 where: short stacking energy: -218.518 Base-Backbone interact. energy: -0.271 local terms energy: -216.024756 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -740.718386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.718386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.817447 (E_RNA) where: Base-Base interactions energy: -519.803 where: short stacking energy: -215.194 Base-Backbone interact. energy: 0.563 local terms energy: -221.577846 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: 0.099 (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: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -712.329779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.329779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.622867 (E_RNA) where: Base-Base interactions energy: -516.579 where: short stacking energy: -212.680 Base-Backbone interact. energy: -0.200 local terms energy: -195.843724 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -718.915927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.915927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.092279 (E_RNA) where: Base-Base interactions energy: -510.245 where: short stacking energy: -206.183 Base-Backbone interact. energy: -0.521 local terms energy: -208.326484 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -59.770 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -704.081896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.081896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.822011 (E_RNA) where: Base-Base interactions energy: -500.662 where: short stacking energy: -208.051 Base-Backbone interact. energy: -1.507 local terms energy: -202.653144 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -683.700278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.700278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.342887 (E_RNA) where: Base-Base interactions energy: -484.496 where: short stacking energy: -192.598 Base-Backbone interact. energy: -0.108 local terms energy: -199.739118 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -691.201067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.201067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.881103 (E_RNA) where: Base-Base interactions energy: -508.801 where: short stacking energy: -197.000 Base-Backbone interact. energy: -0.324 local terms energy: -182.755798 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -658.076371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.076371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.673821 (E_RNA) where: Base-Base interactions energy: -472.990 where: short stacking energy: -189.508 Base-Backbone interact. energy: -1.306 local terms energy: -184.377924 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -53.236 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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -794.934069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.934069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.173970 (E_RNA) where: Base-Base interactions energy: -565.245 where: short stacking energy: -222.229 Base-Backbone interact. energy: -1.278 local terms energy: -228.650773 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -757.549996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.549996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.349856 (E_RNA) where: Base-Base interactions energy: -541.373 where: short stacking energy: -220.542 Base-Backbone interact. energy: 0.007 local terms energy: -216.983945 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -59.855 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -755.716422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.716422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.143870 (E_RNA) where: Base-Base interactions energy: -526.669 where: short stacking energy: -230.508 Base-Backbone interact. energy: -0.186 local terms energy: -229.289271 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -64.126 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -742.339040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.339040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.397019 (E_RNA) where: Base-Base interactions energy: -527.753 where: short stacking energy: -213.724 Base-Backbone interact. energy: -1.290 local terms energy: -213.353962 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -59.164 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -720.782917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.782917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.026809 (E_RNA) where: Base-Base interactions energy: -511.259 where: short stacking energy: -201.163 Base-Backbone interact. energy: -0.032 local terms energy: -209.735378 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -721.646262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.646262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.061394 (E_RNA) where: Base-Base interactions energy: -508.132 where: short stacking energy: -203.038 Base-Backbone interact. energy: -0.450 local terms energy: -213.478906 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -681.933900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.933900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.373988 (E_RNA) where: Base-Base interactions energy: -482.022 where: short stacking energy: -193.879 Base-Backbone interact. energy: -0.515 local terms energy: -199.837425 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -708.830284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.830284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.020223 (E_RNA) where: Base-Base interactions energy: -505.770 where: short stacking energy: -200.635 Base-Backbone interact. energy: -0.517 local terms energy: -202.733082 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -678.658829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.658829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.261778 (E_RNA) where: Base-Base interactions energy: -487.164 where: short stacking energy: -188.927 Base-Backbone interact. energy: -0.041 local terms energy: -192.057374 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -667.148036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.148036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.566452 (E_RNA) where: Base-Base interactions energy: -496.535 where: short stacking energy: -193.798 Base-Backbone interact. energy: -0.496 local terms energy: -170.535244 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -791.298837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.298837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.528499 (E_RNA) where: Base-Base interactions energy: -558.671 where: short stacking energy: -223.239 Base-Backbone interact. energy: -1.355 local terms energy: -231.501608 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -770.089774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.089774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.244147 (E_RNA) where: Base-Base interactions energy: -546.177 where: short stacking energy: -221.890 Base-Backbone interact. energy: -0.018 local terms energy: -224.048704 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -62.093 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -772.091598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.091598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.442661 (E_RNA) where: Base-Base interactions energy: -558.182 where: short stacking energy: -231.302 Base-Backbone interact. energy: 1.641 local terms energy: -215.900873 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -746.091755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.091755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.434216 (E_RNA) where: Base-Base interactions energy: -532.183 where: short stacking energy: -214.086 Base-Backbone interact. energy: -0.664 local terms energy: -213.587510 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -741.216000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.216000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.971635 (E_RNA) where: Base-Base interactions energy: -534.657 where: short stacking energy: -225.816 Base-Backbone interact. energy: -0.339 local terms energy: -206.975342 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -64.999 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -724.858608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.858608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.455024 (E_RNA) where: Base-Base interactions energy: -506.346 where: short stacking energy: -203.495 Base-Backbone interact. energy: -0.123 local terms energy: -218.986650 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -700.523542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.523542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.396524 (E_RNA) where: Base-Base interactions energy: -498.940 where: short stacking energy: -204.450 Base-Backbone interact. energy: -0.365 local terms energy: -202.091413 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -57.428 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -692.386115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.386115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.667825 (E_RNA) where: Base-Base interactions energy: -494.101 where: short stacking energy: -202.950 Base-Backbone interact. energy: -0.241 local terms energy: -198.325786 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -57.096 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -677.402329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.402329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.236824 (E_RNA) where: Base-Base interactions energy: -497.004 where: short stacking energy: -193.994 Base-Backbone interact. energy: 1.464 local terms energy: -182.696721 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -54.179 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: 206 Temperature: 1.350000 Total energy: -664.581011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.581011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.998958 (E_RNA) where: Base-Base interactions energy: -471.469 where: short stacking energy: -179.085 Base-Backbone interact. energy: -2.708 local terms energy: -190.821435 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -786.785024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.785024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.980868 (E_RNA) where: Base-Base interactions energy: -563.518 where: short stacking energy: -234.697 Base-Backbone interact. energy: -1.244 local terms energy: -222.218386 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -65.347 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -760.534596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.534596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.048872 (E_RNA) where: Base-Base interactions energy: -543.357 where: short stacking energy: -222.177 Base-Backbone interact. energy: -1.495 local terms energy: -216.197071 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -742.739808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.739808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.958110 (E_RNA) where: Base-Base interactions energy: -520.798 where: short stacking energy: -210.304 Base-Backbone interact. energy: -0.638 local terms energy: -221.521930 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -744.170019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.170019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.559691 (E_RNA) where: Base-Base interactions energy: -534.730 where: short stacking energy: -222.709 Base-Backbone interact. energy: -0.008 local terms energy: -209.821571 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -63.905 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -736.917803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.917803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.256072 (E_RNA) where: Base-Base interactions energy: -526.513 where: short stacking energy: -221.436 Base-Backbone interact. energy: -0.465 local terms energy: -210.278489 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -726.686625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.686625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.921632 (E_RNA) where: Base-Base interactions energy: -515.395 where: short stacking energy: -205.708 Base-Backbone interact. energy: -0.489 local terms energy: -211.036881 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -696.445968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.445968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.218271 (E_RNA) where: Base-Base interactions energy: -493.856 where: short stacking energy: -203.141 Base-Backbone interact. energy: -0.273 local terms energy: -203.088902 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -684.702303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.702303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.577299 (E_RNA) where: Base-Base interactions energy: -482.274 where: short stacking energy: -193.745 Base-Backbone interact. energy: -0.167 local terms energy: -203.136243 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -669.451029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.451029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.769931 (E_RNA) where: Base-Base interactions energy: -487.133 where: short stacking energy: -188.511 Base-Backbone interact. energy: 2.090 local terms energy: -185.727791 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -58.191 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -653.821090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.821090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.459242 (E_RNA) where: Base-Base interactions energy: -482.679 where: short stacking energy: -197.275 Base-Backbone interact. energy: -0.216 local terms energy: -171.563853 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -795.830748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.830748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.061104 (E_RNA) where: Base-Base interactions energy: -565.307 where: short stacking energy: -222.034 Base-Backbone interact. energy: 0.313 local terms energy: -231.066649 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -772.570128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.570128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.813930 (E_RNA) where: Base-Base interactions energy: -547.419 where: short stacking energy: -220.863 Base-Backbone interact. energy: -0.845 local terms energy: -224.549244 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -756.004564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.004564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.686435 (E_RNA) where: Base-Base interactions energy: -538.167 where: short stacking energy: -225.707 Base-Backbone interact. energy: -0.629 local terms energy: -217.890192 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -67.177 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -745.945992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.945992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.195401 (E_RNA) where: Base-Base interactions energy: -529.488 where: short stacking energy: -216.449 Base-Backbone interact. energy: -0.159 local terms energy: -216.548080 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -728.285552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.285552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.841715 (E_RNA) where: Base-Base interactions energy: -513.557 where: short stacking energy: -208.460 Base-Backbone interact. energy: -0.126 local terms energy: -215.158926 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -63.081 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: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -738.740187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.740187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.342760 (E_RNA) where: Base-Base interactions energy: -532.467 where: short stacking energy: -225.007 Base-Backbone interact. energy: -0.093 local terms energy: -206.783341 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -62.431 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -695.841081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.841081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.695698 (E_RNA) where: Base-Base interactions energy: -497.008 where: short stacking energy: -204.265 Base-Backbone interact. energy: -0.711 local terms energy: -198.975943 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -704.949651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.949651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.984827 (E_RNA) where: Base-Base interactions energy: -507.330 where: short stacking energy: -217.556 Base-Backbone interact. energy: -1.078 local terms energy: -197.577095 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -62.709 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -678.713764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.713764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.180912 (E_RNA) where: Base-Base interactions energy: -493.122 where: short stacking energy: -200.108 Base-Backbone interact. energy: -1.303 local terms energy: -184.755319 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -67.625 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -665.663947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.663947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.666850 (E_RNA) where: Base-Base interactions energy: -478.952 where: short stacking energy: -192.648 Base-Backbone interact. energy: -0.207 local terms energy: -187.508413 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -797.908984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.908984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.273507 (E_RNA) where: Base-Base interactions energy: -568.483 where: short stacking energy: -229.024 Base-Backbone interact. energy: -0.263 local terms energy: -229.527357 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -771.396370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.396370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.866420 (E_RNA) where: Base-Base interactions energy: -538.691 where: short stacking energy: -210.671 Base-Backbone interact. energy: -0.313 local terms energy: -232.862568 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -61.847 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -764.525649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.525649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.770030 (E_RNA) where: Base-Base interactions energy: -543.482 where: short stacking energy: -221.905 Base-Backbone interact. energy: -0.510 local terms energy: -220.777911 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -727.806879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.806879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.521860 (E_RNA) where: Base-Base interactions energy: -509.933 where: short stacking energy: -209.327 Base-Backbone interact. energy: -1.035 local terms energy: -217.553737 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -719.802835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.802835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.927458 (E_RNA) where: Base-Base interactions energy: -505.200 where: short stacking energy: -197.512 Base-Backbone interact. energy: -0.226 local terms energy: -214.501728 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 0.125 (S_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: 209 Temperature: 1.150000 Total energy: -733.500245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.500245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.768993 (E_RNA) where: Base-Base interactions energy: -523.263 where: short stacking energy: -220.734 Base-Backbone interact. energy: -0.246 local terms energy: -210.259590 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -726.163681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.163681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.800789 (E_RNA) where: Base-Base interactions energy: -519.352 where: short stacking energy: -215.403 Base-Backbone interact. energy: -0.036 local terms energy: -207.412177 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -66.731 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -685.667673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.667673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.463553 (E_RNA) where: Base-Base interactions energy: -491.149 where: short stacking energy: -187.669 Base-Backbone interact. energy: -0.356 local terms energy: -194.957822 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -687.325513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.325513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.803911 (E_RNA) where: Base-Base interactions energy: -503.506 where: short stacking energy: -194.839 Base-Backbone interact. energy: -0.417 local terms energy: -183.880641 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -658.527234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.527234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.884065 (E_RNA) where: Base-Base interactions energy: -471.348 where: short stacking energy: -185.050 Base-Backbone interact. energy: -0.209 local terms energy: -187.326771 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -797.101848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.101848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.321979 (E_RNA) where: Base-Base interactions energy: -573.534 where: short stacking energy: -232.367 Base-Backbone interact. energy: -0.699 local terms energy: -223.088460 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -62.304 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -777.778852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.778852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.920451 (E_RNA) where: Base-Base interactions energy: -554.662 where: short stacking energy: -216.859 Base-Backbone interact. energy: -0.153 local terms energy: -223.104895 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -770.609002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.609002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.407361 (E_RNA) where: Base-Base interactions energy: -534.094 where: short stacking energy: -215.114 Base-Backbone interact. energy: -0.917 local terms energy: -236.396193 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -65.152 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -750.052168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.052168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.529786 (E_RNA) where: Base-Base interactions energy: -543.510 where: short stacking energy: -224.478 Base-Backbone interact. energy: -0.286 local terms energy: -206.733341 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -61.778 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -724.835710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.835710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.750297 (E_RNA) where: Base-Base interactions energy: -522.232 where: short stacking energy: -212.817 Base-Backbone interact. energy: 0.841 local terms energy: -204.359182 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -704.405742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.405742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.930225 (E_RNA) where: Base-Base interactions energy: -506.465 where: short stacking energy: -200.873 Base-Backbone interact. energy: -0.227 local terms energy: -198.238384 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -703.696891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.696891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.078555 (E_RNA) where: Base-Base interactions energy: -504.821 where: short stacking energy: -206.441 Base-Backbone interact. energy: 0.340 local terms energy: -199.597989 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -700.773033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.773033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.349819 (E_RNA) where: Base-Base interactions energy: -510.815 where: short stacking energy: -206.344 Base-Backbone interact. energy: 0.772 local terms energy: -191.306583 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -679.017150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.017150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.251188 (E_RNA) where: Base-Base interactions energy: -493.409 where: short stacking energy: -200.574 Base-Backbone interact. energy: -0.299 local terms energy: -186.543746 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -658.514962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.514962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.087282 (E_RNA) where: Base-Base interactions energy: -478.095 where: short stacking energy: -188.378 Base-Backbone interact. energy: 0.953 local terms energy: -181.944580 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -803.004571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.004571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.200550 (E_RNA) where: Base-Base interactions energy: -576.156 where: short stacking energy: -231.567 Base-Backbone interact. energy: -0.752 local terms energy: -226.293392 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -63.414 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -769.882739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.882739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.487820 (E_RNA) where: Base-Base interactions energy: -546.234 where: short stacking energy: -225.029 Base-Backbone interact. energy: -0.776 local terms energy: -223.477818 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -754.743595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.743595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.004957 (E_RNA) where: Base-Base interactions energy: -538.323 where: short stacking energy: -222.165 Base-Backbone interact. energy: -1.020 local terms energy: -215.662129 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -743.488743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.488743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.847977 (E_RNA) where: Base-Base interactions energy: -530.027 where: short stacking energy: -213.783 Base-Backbone interact. energy: -1.128 local terms energy: -212.693207 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -65.151 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -716.571266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.571266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.876523 (E_RNA) where: Base-Base interactions energy: -511.545 where: short stacking energy: -206.892 Base-Backbone interact. energy: 3.600 local terms energy: -208.931077 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -58.157 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -729.716632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.716632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.277368 (E_RNA) where: Base-Base interactions energy: -511.967 where: short stacking energy: -214.552 Base-Backbone interact. energy: -0.006 local terms energy: -218.305216 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -701.113468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.113468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.599603 (E_RNA) where: Base-Base interactions energy: -511.870 where: short stacking energy: -206.145 Base-Backbone interact. energy: 0.657 local terms energy: -190.386670 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -669.494303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.494303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.780967 (E_RNA) where: Base-Base interactions energy: -476.878 where: short stacking energy: -179.997 Base-Backbone interact. energy: -0.431 local terms energy: -192.472154 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -682.703088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.703088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.337209 (E_RNA) where: Base-Base interactions energy: -506.023 where: short stacking energy: -198.977 Base-Backbone interact. energy: -0.233 local terms energy: -177.080592 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -55.929 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -651.758824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.758824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.611720 (E_RNA) where: Base-Base interactions energy: -472.310 where: short stacking energy: -188.418 Base-Backbone interact. energy: -0.453 local terms energy: -179.848148 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -803.106037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.106037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.275067 (E_RNA) where: Base-Base interactions energy: -563.194 where: short stacking energy: -222.816 Base-Backbone interact. energy: -2.504 local terms energy: -237.577636 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -64.561 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -764.732709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.732709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.023100 (E_RNA) where: Base-Base interactions energy: -540.118 where: short stacking energy: -219.793 Base-Backbone interact. energy: -1.096 local terms energy: -223.809849 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -70.027 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -748.072639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.072639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.867210 (E_RNA) where: Base-Base interactions energy: -515.033 where: short stacking energy: -213.822 Base-Backbone interact. energy: -1.017 local terms energy: -232.816775 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -63.332 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -734.912081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.912081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.058800 (E_RNA) where: Base-Base interactions energy: -531.130 where: short stacking energy: -216.461 Base-Backbone interact. energy: -0.453 local terms energy: -203.475603 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -60.800 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -735.629419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.629419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.168558 (E_RNA) where: Base-Base interactions energy: -527.287 where: short stacking energy: -214.052 Base-Backbone interact. energy: -0.079 local terms energy: -208.802176 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -712.256726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.256726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.960320 (E_RNA) where: Base-Base interactions energy: -509.175 where: short stacking energy: -207.633 Base-Backbone interact. energy: -0.143 local terms energy: -203.642288 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -60.313 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -699.619503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.619503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.021605 (E_RNA) where: Base-Base interactions energy: -502.362 where: short stacking energy: -201.129 Base-Backbone interact. energy: -0.246 local terms energy: -197.413062 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -57.238 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -681.768137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.768137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.313226 (E_RNA) where: Base-Base interactions energy: -480.763 where: short stacking energy: -181.173 Base-Backbone interact. energy: 0.332 local terms energy: -201.881939 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -676.390572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.390572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.013391 (E_RNA) where: Base-Base interactions energy: -501.219 where: short stacking energy: -205.084 Base-Backbone interact. energy: -0.179 local terms energy: -175.615347 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -58.719 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -686.381914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.381914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.896946 (E_RNA) where: Base-Base interactions energy: -488.734 where: short stacking energy: -202.332 Base-Backbone interact. energy: -0.750 local terms energy: -197.412225 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -786.686315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.686315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.062779 (E_RNA) where: Base-Base interactions energy: -569.635 where: short stacking energy: -228.992 Base-Backbone interact. energy: 1.376 local terms energy: -218.803766 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -64.118 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -776.314824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.314824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.809335 (E_RNA) where: Base-Base interactions energy: -556.147 where: short stacking energy: -233.557 Base-Backbone interact. energy: -0.633 local terms energy: -220.029611 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -66.330 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -746.025974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.025974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.236468 (E_RNA) where: Base-Base interactions energy: -548.519 where: short stacking energy: -216.463 Base-Backbone interact. energy: -1.793 local terms energy: -195.925024 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -722.399995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.399995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.694804 (E_RNA) where: Base-Base interactions energy: -523.794 where: short stacking energy: -212.669 Base-Backbone interact. energy: -0.875 local terms energy: -198.026020 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -60.609 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -726.104600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.104600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.522852 (E_RNA) where: Base-Base interactions energy: -512.685 where: short stacking energy: -207.450 Base-Backbone interact. energy: -0.368 local terms energy: -213.469185 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -708.006284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.006284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.601844 (E_RNA) where: Base-Base interactions energy: -511.007 where: short stacking energy: -211.084 Base-Backbone interact. energy: -0.420 local terms energy: -197.174362 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -703.918981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.918981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.159183 (E_RNA) where: Base-Base interactions energy: -506.559 where: short stacking energy: -206.511 Base-Backbone interact. energy: 0.190 local terms energy: -197.790040 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -687.535022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.535022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.206202 (E_RNA) where: Base-Base interactions energy: -502.468 where: short stacking energy: -201.345 Base-Backbone interact. energy: -1.506 local terms energy: -184.232212 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -675.599291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.599291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.235405 (E_RNA) where: Base-Base interactions energy: -489.502 where: short stacking energy: -193.321 Base-Backbone interact. energy: -0.177 local terms energy: -186.555998 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -54.509 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -687.475106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.475106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.214424 (E_RNA) where: Base-Base interactions energy: -487.457 where: short stacking energy: -195.421 Base-Backbone interact. energy: 0.102 local terms energy: -200.859261 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -63.105 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -796.806391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.806391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.520586 (E_RNA) where: Base-Base interactions energy: -577.003 where: short stacking energy: -234.842 Base-Backbone interact. energy: 0.892 local terms energy: -221.409571 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -763.883022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.883022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.215625 (E_RNA) where: Base-Base interactions energy: -541.289 where: short stacking energy: -217.838 Base-Backbone interact. energy: -0.702 local terms energy: -222.225358 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -749.306144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.306144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.469178 (E_RNA) where: Base-Base interactions energy: -534.430 where: short stacking energy: -203.458 Base-Backbone interact. energy: -0.430 local terms energy: -214.608955 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -722.109071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.109071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.794225 (E_RNA) where: Base-Base interactions energy: -512.571 where: short stacking energy: -211.164 Base-Backbone interact. energy: 0.264 local terms energy: -210.486761 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -715.764577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.764577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.351837 (E_RNA) where: Base-Base interactions energy: -512.992 where: short stacking energy: -216.831 Base-Backbone interact. energy: -0.055 local terms energy: -203.305366 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -711.654607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.654607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.085930 (E_RNA) where: Base-Base interactions energy: -527.589 where: short stacking energy: -206.515 Base-Backbone interact. energy: 2.960 local terms energy: -187.457516 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -692.443072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.443072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.789834 (E_RNA) where: Base-Base interactions energy: -496.891 where: short stacking energy: -203.558 Base-Backbone interact. energy: 3.217 local terms energy: -199.116204 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -55.383 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -703.665313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.665313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.294717 (E_RNA) where: Base-Base interactions energy: -508.493 where: short stacking energy: -201.827 Base-Backbone interact. energy: -0.164 local terms energy: -195.638456 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -670.997994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.997994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.519738 (E_RNA) where: Base-Base interactions energy: -495.495 where: short stacking energy: -190.387 Base-Backbone interact. energy: -1.732 local terms energy: -174.292204 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -672.286083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.286083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.738178 (E_RNA) where: Base-Base interactions energy: -489.670 where: short stacking energy: -187.215 Base-Backbone interact. energy: -0.691 local terms energy: -182.376957 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -797.688902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.688902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.857413 (E_RNA) where: Base-Base interactions energy: -566.539 where: short stacking energy: -225.231 Base-Backbone interact. energy: 0.173 local terms energy: -231.491171 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -61.007 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -756.181824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.181824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.754922 (E_RNA) where: Base-Base interactions energy: -522.796 where: short stacking energy: -209.215 Base-Backbone interact. energy: -0.858 local terms energy: -233.101413 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -748.389745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.389745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.611336 (E_RNA) where: Base-Base interactions energy: -527.247 where: short stacking energy: -217.073 Base-Backbone interact. energy: -0.768 local terms energy: -220.596603 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -743.381455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.381455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.138215 (E_RNA) where: Base-Base interactions energy: -524.325 where: short stacking energy: -214.321 Base-Backbone interact. energy: 1.353 local terms energy: -221.166400 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -62.022 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -731.096836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.096836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.484629 (E_RNA) where: Base-Base interactions energy: -533.218 where: short stacking energy: -219.876 Base-Backbone interact. energy: -1.379 local terms energy: -196.888394 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -64.222 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -726.750213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.750213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.594636 (E_RNA) where: Base-Base interactions energy: -516.140 where: short stacking energy: -217.275 Base-Backbone interact. energy: -0.609 local terms energy: -210.845511 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -700.359573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.359573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.802692 (E_RNA) where: Base-Base interactions energy: -498.261 where: short stacking energy: -205.697 Base-Backbone interact. energy: -0.911 local terms energy: -201.630416 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -60.798 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -668.621422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.621422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.784481 (E_RNA) where: Base-Base interactions energy: -488.270 where: short stacking energy: -186.778 Base-Backbone interact. energy: -0.033 local terms energy: -181.480939 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.354 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: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -673.149456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.149456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.935629 (E_RNA) where: Base-Base interactions energy: -475.277 where: short stacking energy: -182.401 Base-Backbone interact. energy: -0.457 local terms energy: -198.201320 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -60.198 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -653.964748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.964748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.657533 (E_RNA) where: Base-Base interactions energy: -464.609 where: short stacking energy: -175.943 Base-Backbone interact. energy: -1.805 local terms energy: -188.243284 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -774.427093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.427093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.299280 (E_RNA) where: Base-Base interactions energy: -544.087 where: short stacking energy: -225.262 Base-Backbone interact. energy: -0.437 local terms energy: -230.774889 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -64.478 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -782.289176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.289176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.435583 (E_RNA) where: Base-Base interactions energy: -552.685 where: short stacking energy: -215.481 Base-Backbone interact. energy: -0.790 local terms energy: -228.961223 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -60.340 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -753.018655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.018655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.680774 (E_RNA) where: Base-Base interactions energy: -534.790 where: short stacking energy: -217.858 Base-Backbone interact. energy: -2.058 local terms energy: -216.832305 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -740.270736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.270736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.837714 (E_RNA) where: Base-Base interactions energy: -534.468 where: short stacking energy: -216.865 Base-Backbone interact. energy: -0.852 local terms energy: -205.518144 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -734.711570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.711570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.261851 (E_RNA) where: Base-Base interactions energy: -524.049 where: short stacking energy: -206.938 Base-Backbone interact. energy: 1.122 local terms energy: -212.334738 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -722.883123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.883123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.716524 (E_RNA) where: Base-Base interactions energy: -512.702 where: short stacking energy: -210.775 Base-Backbone interact. energy: -0.157 local terms energy: -210.857970 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -62.939 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -705.482356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.482356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.575094 (E_RNA) where: Base-Base interactions energy: -495.602 where: short stacking energy: -203.522 Base-Backbone interact. energy: -0.237 local terms energy: -210.735212 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -57.605 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -677.270218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.270218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.080950 (E_RNA) where: Base-Base interactions energy: -483.245 where: short stacking energy: -195.871 Base-Backbone interact. energy: -0.305 local terms energy: -194.531126 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -680.767972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.767972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.270580 (E_RNA) where: Base-Base interactions energy: -504.051 where: short stacking energy: -197.985 Base-Backbone interact. energy: -0.181 local terms energy: -177.038506 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -656.893946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.893946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.277975 (E_RNA) where: Base-Base interactions energy: -470.017 where: short stacking energy: -191.032 Base-Backbone interact. energy: -0.136 local terms energy: -188.125106 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -58.657 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -774.134941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.134941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.391478 (E_RNA) where: Base-Base interactions energy: -546.257 where: short stacking energy: -229.535 Base-Backbone interact. energy: -1.087 local terms energy: -227.047207 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -67.558 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -774.568763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.568763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.735447 (E_RNA) where: Base-Base interactions energy: -548.600 where: short stacking energy: -234.598 Base-Backbone interact. energy: 0.123 local terms energy: -226.258600 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -56.487 Dist. restrs. and SS energy: 0.167 (S_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: 217 Temperature: 1.000000 Total energy: -772.568240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.568240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.073259 (E_RNA) where: Base-Base interactions energy: -556.101 where: short stacking energy: -218.308 Base-Backbone interact. energy: -0.959 local terms energy: -216.013349 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -737.784569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.784569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.207315 (E_RNA) where: Base-Base interactions energy: -521.160 where: short stacking energy: -209.977 Base-Backbone interact. energy: -1.363 local terms energy: -215.684319 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -63.011 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -717.610117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.610117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.739447 (E_RNA) where: Base-Base interactions energy: -516.136 where: short stacking energy: -207.192 Base-Backbone interact. energy: -0.197 local terms energy: -201.405513 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -718.369447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.369447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.372703 (E_RNA) where: Base-Base interactions energy: -521.331 where: short stacking energy: -206.087 Base-Backbone interact. energy: -0.501 local terms energy: -197.540416 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -700.994598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.994598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.457693 (E_RNA) where: Base-Base interactions energy: -495.012 where: short stacking energy: -198.431 Base-Backbone interact. energy: -0.364 local terms energy: -206.082365 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -701.850127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.850127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.651659 (E_RNA) where: Base-Base interactions energy: -501.001 where: short stacking energy: -201.716 Base-Backbone interact. energy: -0.952 local terms energy: -200.699221 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -653.188707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.188707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.141086 (E_RNA) where: Base-Base interactions energy: -472.063 where: short stacking energy: -192.934 Base-Backbone interact. energy: -0.538 local terms energy: -181.539620 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -56.753 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -648.723238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.723238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.278626 (E_RNA) where: Base-Base interactions energy: -477.247 where: short stacking energy: -186.432 Base-Backbone interact. energy: -0.840 local terms energy: -171.191793 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -784.043242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.043242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.331125 (E_RNA) where: Base-Base interactions energy: -553.196 where: short stacking energy: -224.722 Base-Backbone interact. energy: -0.358 local terms energy: -230.777244 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -62.616 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -766.623089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.623089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.133435 (E_RNA) where: Base-Base interactions energy: -538.944 where: short stacking energy: -223.422 Base-Backbone interact. energy: 1.076 local terms energy: -229.265037 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -65.028 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -772.500595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.500595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.777751 (E_RNA) where: Base-Base interactions energy: -549.020 where: short stacking energy: -226.288 Base-Backbone interact. energy: -0.985 local terms energy: -222.772711 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -744.359480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.359480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.050660 (E_RNA) where: Base-Base interactions energy: -515.890 where: short stacking energy: -211.430 Base-Backbone interact. energy: -0.703 local terms energy: -228.457481 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -64.186 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -708.390979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.390979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.530638 (E_RNA) where: Base-Base interactions energy: -506.809 where: short stacking energy: -197.881 Base-Backbone interact. energy: -0.564 local terms energy: -201.157237 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -60.795 Dist. restrs. and SS energy: 0.140 (S_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: 218 Temperature: 1.150000 Total energy: -703.488529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.488529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.811606 (E_RNA) where: Base-Base interactions energy: -504.805 where: short stacking energy: -196.322 Base-Backbone interact. energy: -0.067 local terms energy: -198.940241 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -691.556962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.556962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.187349 (E_RNA) where: Base-Base interactions energy: -494.358 where: short stacking energy: -198.762 Base-Backbone interact. energy: -0.329 local terms energy: -197.500131 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -691.263163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.263163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.616709 (E_RNA) where: Base-Base interactions energy: -496.215 where: short stacking energy: -200.869 Base-Backbone interact. energy: -0.512 local terms energy: -195.890252 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -661.657227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.657227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.005224 (E_RNA) where: Base-Base interactions energy: -481.901 where: short stacking energy: -185.323 Base-Backbone interact. energy: -0.809 local terms energy: -179.295965 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -55.312 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -657.126508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.126508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.588596 (E_RNA) where: Base-Base interactions energy: -479.377 where: short stacking energy: -193.573 Base-Backbone interact. energy: 0.710 local terms energy: -178.921253 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -767.084841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.084841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.731669 (E_RNA) where: Base-Base interactions energy: -543.305 where: short stacking energy: -229.980 Base-Backbone interact. energy: -0.643 local terms energy: -223.783154 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -769.365675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.365675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.599246 (E_RNA) where: Base-Base interactions energy: -550.957 where: short stacking energy: -226.247 Base-Backbone interact. energy: 2.856 local terms energy: -221.498337 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -777.184156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.184156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.467636 (E_RNA) where: Base-Base interactions energy: -555.481 where: short stacking energy: -216.791 Base-Backbone interact. energy: -1.847 local terms energy: -220.139824 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -747.265456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.265456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.645325 (E_RNA) where: Base-Base interactions energy: -541.104 where: short stacking energy: -219.819 Base-Backbone interact. energy: -0.009 local terms energy: -206.531579 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -731.220793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.220793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.087598 (E_RNA) where: Base-Base interactions energy: -524.240 where: short stacking energy: -210.447 Base-Backbone interact. energy: -0.035 local terms energy: -207.812718 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -54.138 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -701.117393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.117393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.522420 (E_RNA) where: Base-Base interactions energy: -499.967 where: short stacking energy: -191.923 Base-Backbone interact. energy: -0.212 local terms energy: -201.343879 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -705.481803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.481803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.693124 (E_RNA) where: Base-Base interactions energy: -504.435 where: short stacking energy: -196.065 Base-Backbone interact. energy: 1.389 local terms energy: -202.647506 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -694.316701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.316701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.617788 (E_RNA) where: Base-Base interactions energy: -490.486 where: short stacking energy: -199.231 Base-Backbone interact. energy: -1.221 local terms energy: -203.910002 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -66.271 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -662.704174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.704174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.527495 (E_RNA) where: Base-Base interactions energy: -479.335 where: short stacking energy: -186.453 Base-Backbone interact. energy: -0.774 local terms energy: -183.418692 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -662.508976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.508976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.462637 (E_RNA) where: Base-Base interactions energy: -483.510 where: short stacking energy: -198.836 Base-Backbone interact. energy: -0.875 local terms energy: -179.078021 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -770.718953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.718953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.057837 (E_RNA) where: Base-Base interactions energy: -551.431 where: short stacking energy: -222.363 Base-Backbone interact. energy: -0.256 local terms energy: -219.370263 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -67.744 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -762.142436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.142436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.187336 (E_RNA) where: Base-Base interactions energy: -533.770 where: short stacking energy: -214.963 Base-Backbone interact. energy: 0.060 local terms energy: -229.477589 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -64.971 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -755.299331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.299331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.936229 (E_RNA) where: Base-Base interactions energy: -536.423 where: short stacking energy: -224.021 Base-Backbone interact. energy: -1.527 local terms energy: -217.985460 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -764.578821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.578821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.432589 (E_RNA) where: Base-Base interactions energy: -543.130 where: short stacking energy: -220.400 Base-Backbone interact. energy: -0.509 local terms energy: -221.793473 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -741.412073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.412073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.651739 (E_RNA) where: Base-Base interactions energy: -528.619 where: short stacking energy: -217.139 Base-Backbone interact. energy: -0.398 local terms energy: -212.634626 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -59.240 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -708.463230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.463230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.199633 (E_RNA) where: Base-Base interactions energy: -505.612 where: short stacking energy: -207.867 Base-Backbone interact. energy: -0.680 local terms energy: -202.907361 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -61.318 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -700.355941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.355941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.823272 (E_RNA) where: Base-Base interactions energy: -494.644 where: short stacking energy: -204.890 Base-Backbone interact. energy: -0.114 local terms energy: -206.065184 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -59.517 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -677.277075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.277075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.861419 (E_RNA) where: Base-Base interactions energy: -493.550 where: short stacking energy: -192.121 Base-Backbone interact. energy: -1.355 local terms energy: -182.955703 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -674.515163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.515163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.721800 (E_RNA) where: Base-Base interactions energy: -481.490 where: short stacking energy: -187.715 Base-Backbone interact. energy: -0.346 local terms energy: -193.885937 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -667.822876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.822876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.586115 (E_RNA) where: Base-Base interactions energy: -465.596 where: short stacking energy: -174.897 Base-Backbone interact. energy: -0.120 local terms energy: -202.869941 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -56.575 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -787.843943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.843943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.906348 (E_RNA) where: Base-Base interactions energy: -566.673 where: short stacking energy: -220.214 Base-Backbone interact. energy: -0.287 local terms energy: -220.946787 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -63.995 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -771.434340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.434340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.218921 (E_RNA) where: Base-Base interactions energy: -548.937 where: short stacking energy: -218.803 Base-Backbone interact. energy: -2.204 local terms energy: -221.077563 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -741.740404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.740404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.092488 (E_RNA) where: Base-Base interactions energy: -522.154 where: short stacking energy: -211.609 Base-Backbone interact. energy: -0.178 local terms energy: -219.760512 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -56.160 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -757.153853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.153853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.687871 (E_RNA) where: Base-Base interactions energy: -544.350 where: short stacking energy: -217.268 Base-Backbone interact. energy: -1.402 local terms energy: -211.936315 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -64.950 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -715.680257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.680257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.341153 (E_RNA) where: Base-Base interactions energy: -505.800 where: short stacking energy: -199.193 Base-Backbone interact. energy: -0.014 local terms energy: -210.526675 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -703.192710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.192710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.531414 (E_RNA) where: Base-Base interactions energy: -506.802 where: short stacking energy: -199.490 Base-Backbone interact. energy: 1.125 local terms energy: -197.854820 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -692.220774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.220774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.085541 (E_RNA) where: Base-Base interactions energy: -497.391 where: short stacking energy: -201.117 Base-Backbone interact. energy: -0.106 local terms energy: -195.587798 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -689.088313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.088313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.691413 (E_RNA) where: Base-Base interactions energy: -492.045 where: short stacking energy: -198.449 Base-Backbone interact. energy: -0.183 local terms energy: -197.463153 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -686.603168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.603168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.972750 (E_RNA) where: Base-Base interactions energy: -490.551 where: short stacking energy: -191.272 Base-Backbone interact. energy: -1.262 local terms energy: -195.159762 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -645.026409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.026409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.524200 (E_RNA) where: Base-Base interactions energy: -457.667 where: short stacking energy: -184.186 Base-Backbone interact. energy: -0.379 local terms energy: -190.477960 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -52.875 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: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -759.064125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.064125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.379645 (E_RNA) where: Base-Base interactions energy: -524.810 where: short stacking energy: -205.537 Base-Backbone interact. energy: -2.022 local terms energy: -232.547892 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -779.609221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.609221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.084284 (E_RNA) where: Base-Base interactions energy: -547.652 where: short stacking energy: -218.934 Base-Backbone interact. energy: -0.231 local terms energy: -232.200818 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -759.637394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.637394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.959730 (E_RNA) where: Base-Base interactions energy: -537.880 where: short stacking energy: -222.598 Base-Backbone interact. energy: 0.978 local terms energy: -223.057983 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -723.616228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.616228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.017836 (E_RNA) where: Base-Base interactions energy: -505.340 where: short stacking energy: -202.556 Base-Backbone interact. energy: -0.862 local terms energy: -217.816664 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -56.890 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -739.623103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.623103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.100845 (E_RNA) where: Base-Base interactions energy: -516.291 where: short stacking energy: -208.484 Base-Backbone interact. energy: -0.232 local terms energy: -223.577502 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -715.097857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.097857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.436791 (E_RNA) where: Base-Base interactions energy: -515.009 where: short stacking energy: -210.559 Base-Backbone interact. energy: 0.519 local terms energy: -200.946964 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -57.894 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -699.011628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.011628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.248859 (E_RNA) where: Base-Base interactions energy: -484.446 where: short stacking energy: -188.922 Base-Backbone interact. energy: -0.913 local terms energy: -213.889726 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -685.963141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.963141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.107820 (E_RNA) where: Base-Base interactions energy: -500.669 where: short stacking energy: -193.934 Base-Backbone interact. energy: -0.871 local terms energy: -185.567526 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -666.028549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.028549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.349576 (E_RNA) where: Base-Base interactions energy: -462.717 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.121 local terms energy: -203.511607 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -664.604945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.604945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.359396 (E_RNA) where: Base-Base interactions energy: -480.202 where: short stacking energy: -188.735 Base-Backbone interact. energy: -0.820 local terms energy: -184.336972 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -763.691761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.691761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.053460 (E_RNA) where: Base-Base interactions energy: -547.881 where: short stacking energy: -217.243 Base-Backbone interact. energy: -0.372 local terms energy: -215.801025 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -769.842530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.842530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.286175 (E_RNA) where: Base-Base interactions energy: -536.623 where: short stacking energy: -225.600 Base-Backbone interact. energy: -2.044 local terms energy: -231.619070 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -751.411948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.411948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.945241 (E_RNA) where: Base-Base interactions energy: -528.367 where: short stacking energy: -215.391 Base-Backbone interact. energy: -0.811 local terms energy: -222.767411 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -67.003 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -752.537690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.537690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.967919 (E_RNA) where: Base-Base interactions energy: -539.282 where: short stacking energy: -226.679 Base-Backbone interact. energy: -0.380 local terms energy: -213.305612 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -69.120 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -728.808103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.808103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.423957 (E_RNA) where: Base-Base interactions energy: -523.367 where: short stacking energy: -212.637 Base-Backbone interact. energy: -0.041 local terms energy: -206.015873 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -711.944586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.944586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.664485 (E_RNA) where: Base-Base interactions energy: -508.676 where: short stacking energy: -212.078 Base-Backbone interact. energy: 0.288 local terms energy: -204.276538 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -59.085 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -702.463468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.463468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.902902 (E_RNA) where: Base-Base interactions energy: -504.746 where: short stacking energy: -200.873 Base-Backbone interact. energy: -0.709 local terms energy: -197.447951 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -685.989452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.989452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.126380 (E_RNA) where: Base-Base interactions energy: -500.100 where: short stacking energy: -199.523 Base-Backbone interact. energy: -0.378 local terms energy: -186.649130 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -59.379 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -677.969903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.969903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.497725 (E_RNA) where: Base-Base interactions energy: -496.649 where: short stacking energy: -200.172 Base-Backbone interact. energy: -1.758 local terms energy: -180.090558 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -61.382 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -649.375177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.375177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.567307 (E_RNA) where: Base-Base interactions energy: -475.177 where: short stacking energy: -183.195 Base-Backbone interact. energy: 0.588 local terms energy: -174.978781 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -778.965396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.965396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.295448 (E_RNA) where: Base-Base interactions energy: -549.230 where: short stacking energy: -223.132 Base-Backbone interact. energy: -0.116 local terms energy: -229.949478 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -66.700 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -780.287806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.287806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.892135 (E_RNA) where: Base-Base interactions energy: -550.305 where: short stacking energy: -234.462 Base-Backbone interact. energy: -0.352 local terms energy: -230.235402 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -68.039 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -765.185130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.185130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.424369 (E_RNA) where: Base-Base interactions energy: -552.094 where: short stacking energy: -223.356 Base-Backbone interact. energy: -0.601 local terms energy: -212.729383 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -744.795787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.795787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.351896 (E_RNA) where: Base-Base interactions energy: -533.954 where: short stacking energy: -222.037 Base-Backbone interact. energy: -0.131 local terms energy: -211.266972 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -64.700 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -735.139609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.139609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.018418 (E_RNA) where: Base-Base interactions energy: -519.646 where: short stacking energy: -215.828 Base-Backbone interact. energy: 1.392 local terms energy: -217.763539 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -64.792 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -720.174318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.174318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.586879 (E_RNA) where: Base-Base interactions energy: -509.579 where: short stacking energy: -210.023 Base-Backbone interact. energy: -0.132 local terms energy: -210.875649 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -699.348193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.348193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.659744 (E_RNA) where: Base-Base interactions energy: -511.482 where: short stacking energy: -208.093 Base-Backbone interact. energy: -0.280 local terms energy: -187.897249 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -711.680892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.680892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.352362 (E_RNA) where: Base-Base interactions energy: -507.988 where: short stacking energy: -195.091 Base-Backbone interact. energy: -0.800 local terms energy: -203.564517 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -62.542 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -665.569188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.569188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.351134 (E_RNA) where: Base-Base interactions energy: -483.363 where: short stacking energy: -191.301 Base-Backbone interact. energy: -0.106 local terms energy: -182.882161 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -649.922217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.922217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.192631 (E_RNA) where: Base-Base interactions energy: -468.153 where: short stacking energy: -180.549 Base-Backbone interact. energy: -0.873 local terms energy: -182.166847 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -53.974 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: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -793.497083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.497083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.762844 (E_RNA) where: Base-Base interactions energy: -560.141 where: short stacking energy: -236.951 Base-Backbone interact. energy: -0.341 local terms energy: -233.280660 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -69.379 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -780.272026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.272026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.783239 (E_RNA) where: Base-Base interactions energy: -552.184 where: short stacking energy: -223.478 Base-Backbone interact. energy: 0.208 local terms energy: -228.806834 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -772.257535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.257535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.544733 (E_RNA) where: Base-Base interactions energy: -549.026 where: short stacking energy: -222.490 Base-Backbone interact. energy: -0.136 local terms energy: -223.383020 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -732.476613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.476613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.190103 (E_RNA) where: Base-Base interactions energy: -529.370 where: short stacking energy: -219.842 Base-Backbone interact. energy: -0.281 local terms energy: -203.539903 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -61.488 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -741.583318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.583318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.042494 (E_RNA) where: Base-Base interactions energy: -520.023 where: short stacking energy: -221.468 Base-Backbone interact. energy: -0.342 local terms energy: -221.677374 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -63.885 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -707.591203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.591203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.202867 (E_RNA) where: Base-Base interactions energy: -509.788 where: short stacking energy: -207.717 Base-Backbone interact. energy: -0.587 local terms energy: -197.828399 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -699.033822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.033822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.424215 (E_RNA) where: Base-Base interactions energy: -497.275 where: short stacking energy: -195.488 Base-Backbone interact. energy: -1.051 local terms energy: -201.097723 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -688.927945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.927945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.652040 (E_RNA) where: Base-Base interactions energy: -503.563 where: short stacking energy: -208.244 Base-Backbone interact. energy: -1.042 local terms energy: -185.047759 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -657.559284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.559284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.264894 (E_RNA) where: Base-Base interactions energy: -484.269 where: short stacking energy: -191.053 Base-Backbone interact. energy: -0.301 local terms energy: -173.694796 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -660.105896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.105896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.674639 (E_RNA) where: Base-Base interactions energy: -487.282 where: short stacking energy: -189.660 Base-Backbone interact. energy: -0.153 local terms energy: -173.239840 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -770.847117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.847117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.544545 (E_RNA) where: Base-Base interactions energy: -545.003 where: short stacking energy: -218.499 Base-Backbone interact. energy: -0.186 local terms energy: -226.356166 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -782.749968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.749968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.117893 (E_RNA) where: Base-Base interactions energy: -540.419 where: short stacking energy: -231.521 Base-Backbone interact. energy: -0.170 local terms energy: -242.528436 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -70.956 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -768.804469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.804469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.269068 (E_RNA) where: Base-Base interactions energy: -544.212 where: short stacking energy: -219.610 Base-Backbone interact. energy: 0.479 local terms energy: -225.535159 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -742.889276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.889276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.424086 (E_RNA) where: Base-Base interactions energy: -533.595 where: short stacking energy: -208.876 Base-Backbone interact. energy: -0.526 local terms energy: -209.303256 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -61.310 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -732.881107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.881107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.444766 (E_RNA) where: Base-Base interactions energy: -523.191 where: short stacking energy: -204.421 Base-Backbone interact. energy: -0.806 local terms energy: -209.447576 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -61.988 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -733.996719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.996719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.821441 (E_RNA) where: Base-Base interactions energy: -531.059 where: short stacking energy: -212.639 Base-Backbone interact. energy: -0.767 local terms energy: -202.995508 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -695.648640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.648640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.362916 (E_RNA) where: Base-Base interactions energy: -511.162 where: short stacking energy: -201.540 Base-Backbone interact. energy: -0.292 local terms energy: -184.908987 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -686.992836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.992836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.568968 (E_RNA) where: Base-Base interactions energy: -490.710 where: short stacking energy: -189.122 Base-Backbone interact. energy: 1.243 local terms energy: -198.102051 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -677.624914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.624914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.732815 (E_RNA) where: Base-Base interactions energy: -486.685 where: short stacking energy: -197.455 Base-Backbone interact. energy: 0.921 local terms energy: -192.968987 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -59.583 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -653.393769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.393769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.353102 (E_RNA) where: Base-Base interactions energy: -463.284 where: short stacking energy: -182.707 Base-Backbone interact. energy: -0.662 local terms energy: -190.407263 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -774.536155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.536155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.897044 (E_RNA) where: Base-Base interactions energy: -556.285 where: short stacking energy: -219.547 Base-Backbone interact. energy: -0.261 local terms energy: -218.351393 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -777.211843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.211843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.451428 (E_RNA) where: Base-Base interactions energy: -552.837 where: short stacking energy: -231.566 Base-Backbone interact. energy: -0.590 local terms energy: -224.024692 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -742.411823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.411823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.736956 (E_RNA) where: Base-Base interactions energy: -524.978 where: short stacking energy: -214.660 Base-Backbone interact. energy: -0.059 local terms energy: -217.699830 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -745.210920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.210920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.726958 (E_RNA) where: Base-Base interactions energy: -527.077 where: short stacking energy: -218.358 Base-Backbone interact. energy: -0.215 local terms energy: -218.434645 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -748.658071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.658071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.920522 (E_RNA) where: Base-Base interactions energy: -535.586 where: short stacking energy: -220.611 Base-Backbone interact. energy: -0.722 local terms energy: -212.613050 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -714.755641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.755641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.233641 (E_RNA) where: Base-Base interactions energy: -517.199 where: short stacking energy: -204.664 Base-Backbone interact. energy: 0.079 local terms energy: -198.114240 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -63.960 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -694.307702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.307702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.149789 (E_RNA) where: Base-Base interactions energy: -491.769 where: short stacking energy: -196.699 Base-Backbone interact. energy: 1.061 local terms energy: -204.441529 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -701.619033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.619033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.460966 (E_RNA) where: Base-Base interactions energy: -498.023 where: short stacking energy: -199.042 Base-Backbone interact. energy: -1.043 local terms energy: -203.394719 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -680.321445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.321445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.017326 (E_RNA) where: Base-Base interactions energy: -483.271 where: short stacking energy: -194.272 Base-Backbone interact. energy: -0.012 local terms energy: -197.734049 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -653.854978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.854978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.605086 (E_RNA) where: Base-Base interactions energy: -473.900 where: short stacking energy: -187.682 Base-Backbone interact. energy: -1.235 local terms energy: -179.470640 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -54.303 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -778.306379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.306379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.686329 (E_RNA) where: Base-Base interactions energy: -546.330 where: short stacking energy: -224.300 Base-Backbone interact. energy: -0.660 local terms energy: -231.696556 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -763.629843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.629843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.087002 (E_RNA) where: Base-Base interactions energy: -536.848 where: short stacking energy: -207.339 Base-Backbone interact. energy: -0.864 local terms energy: -226.375979 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -743.962290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.962290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.406947 (E_RNA) where: Base-Base interactions energy: -520.365 where: short stacking energy: -216.077 Base-Backbone interact. energy: -0.877 local terms energy: -223.164778 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -747.617766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.617766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.180418 (E_RNA) where: Base-Base interactions energy: -528.720 where: short stacking energy: -211.699 Base-Backbone interact. energy: -0.335 local terms energy: -219.125312 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -60.237 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -730.617003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.617003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.111124 (E_RNA) where: Base-Base interactions energy: -521.064 where: short stacking energy: -215.062 Base-Backbone interact. energy: -0.333 local terms energy: -209.714500 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -721.215847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.215847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.467224 (E_RNA) where: Base-Base interactions energy: -528.128 where: short stacking energy: -212.108 Base-Backbone interact. energy: 1.171 local terms energy: -194.509902 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -709.178616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.178616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.950625 (E_RNA) where: Base-Base interactions energy: -500.721 where: short stacking energy: -199.324 Base-Backbone interact. energy: -0.329 local terms energy: -208.901091 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -683.701115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.701115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.814838 (E_RNA) where: Base-Base interactions energy: -498.064 where: short stacking energy: -208.925 Base-Backbone interact. energy: -0.158 local terms energy: -185.592465 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: 0.114 (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: 228 Temperature: 1.300000 Total energy: -674.607079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.607079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.796474 (E_RNA) where: Base-Base interactions energy: -484.277 where: short stacking energy: -191.905 Base-Backbone interact. energy: -1.102 local terms energy: -190.417208 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -667.920513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.920513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.619461 (E_RNA) where: Base-Base interactions energy: -474.766 where: short stacking energy: -196.854 Base-Backbone interact. energy: 0.323 local terms energy: -195.177319 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -56.731 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: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -786.277858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.277858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.934401 (E_RNA) where: Base-Base interactions energy: -543.880 where: short stacking energy: -222.613 Base-Backbone interact. energy: -0.319 local terms energy: -242.736069 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -756.748913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.748913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.195985 (E_RNA) where: Base-Base interactions energy: -540.595 where: short stacking energy: -222.138 Base-Backbone interact. energy: -1.721 local terms energy: -214.880052 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -765.924675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.924675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.385108 (E_RNA) where: Base-Base interactions energy: -547.439 where: short stacking energy: -227.632 Base-Backbone interact. energy: -2.710 local terms energy: -216.236631 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -63.314 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -749.342138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.342138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.500138 (E_RNA) where: Base-Base interactions energy: -528.101 where: short stacking energy: -209.831 Base-Backbone interact. energy: -0.079 local terms energy: -221.320127 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -62.970 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -740.904437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.904437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.213460 (E_RNA) where: Base-Base interactions energy: -526.373 where: short stacking energy: -207.519 Base-Backbone interact. energy: -0.628 local terms energy: -214.212828 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -704.495843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.495843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.215912 (E_RNA) where: Base-Base interactions energy: -510.329 where: short stacking energy: -200.503 Base-Backbone interact. energy: -0.083 local terms energy: -194.803666 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -698.769454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.769454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.059995 (E_RNA) where: Base-Base interactions energy: -508.273 where: short stacking energy: -208.571 Base-Backbone interact. energy: -1.126 local terms energy: -189.660662 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -683.101571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.101571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.580391 (E_RNA) where: Base-Base interactions energy: -490.858 where: short stacking energy: -204.190 Base-Backbone interact. energy: -0.093 local terms energy: -192.629355 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -662.183779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.183779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.658208 (E_RNA) where: Base-Base interactions energy: -480.508 where: short stacking energy: -189.711 Base-Backbone interact. energy: -0.703 local terms energy: -181.446878 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -653.131745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.131745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.014935 (E_RNA) where: Base-Base interactions energy: -466.725 where: short stacking energy: -180.752 Base-Backbone interact. energy: 0.945 local terms energy: -188.234454 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -54.297 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -792.599810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.599810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.185164 (E_RNA) where: Base-Base interactions energy: -550.817 where: short stacking energy: -229.964 Base-Backbone interact. energy: -0.249 local terms energy: -242.119830 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -771.269919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.269919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.935266 (E_RNA) where: Base-Base interactions energy: -554.080 where: short stacking energy: -222.044 Base-Backbone interact. energy: -0.346 local terms energy: -217.509691 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -746.809648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.809648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.084776 (E_RNA) where: Base-Base interactions energy: -538.357 where: short stacking energy: -210.374 Base-Backbone interact. energy: -0.471 local terms energy: -208.257165 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -752.517649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.517649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.033380 (E_RNA) where: Base-Base interactions energy: -539.519 where: short stacking energy: -220.014 Base-Backbone interact. energy: -0.960 local terms energy: -212.554681 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -741.508494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.508494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.057982 (E_RNA) where: Base-Base interactions energy: -535.975 where: short stacking energy: -220.453 Base-Backbone interact. energy: 0.868 local terms energy: -206.950643 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -64.472 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -721.199991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.199991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.830174 (E_RNA) where: Base-Base interactions energy: -513.864 where: short stacking energy: -206.267 Base-Backbone interact. energy: 0.218 local terms energy: -208.184600 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -685.101001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.101001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.582083 (E_RNA) where: Base-Base interactions energy: -495.934 where: short stacking energy: -200.103 Base-Backbone interact. energy: -1.509 local terms energy: -188.138761 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -56.152 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -684.463046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.463046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.598591 (E_RNA) where: Base-Base interactions energy: -515.569 where: short stacking energy: -202.187 Base-Backbone interact. energy: 0.876 local terms energy: -169.905519 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -685.100204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.100204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.527153 (E_RNA) where: Base-Base interactions energy: -508.339 where: short stacking energy: -199.373 Base-Backbone interact. energy: -1.243 local terms energy: -175.945081 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -660.686762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.686762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.437019 (E_RNA) where: Base-Base interactions energy: -472.183 where: short stacking energy: -187.268 Base-Backbone interact. energy: 0.376 local terms energy: -189.629957 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -782.204829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.204829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.466229 (E_RNA) where: Base-Base interactions energy: -549.721 where: short stacking energy: -226.967 Base-Backbone interact. energy: -1.176 local terms energy: -231.569064 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -756.267076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.267076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.000498 (E_RNA) where: Base-Base interactions energy: -533.507 where: short stacking energy: -221.129 Base-Backbone interact. energy: -0.897 local terms energy: -222.596175 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -61.733 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -753.576512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.576512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.736623 (E_RNA) where: Base-Base interactions energy: -528.305 where: short stacking energy: -213.583 Base-Backbone interact. energy: -0.233 local terms energy: -225.198627 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -752.492770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.492770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.678865 (E_RNA) where: Base-Base interactions energy: -539.300 where: short stacking energy: -211.424 Base-Backbone interact. energy: -1.277 local terms energy: -212.101810 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -713.263037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.263037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.652440 (E_RNA) where: Base-Base interactions energy: -498.832 where: short stacking energy: -201.185 Base-Backbone interact. energy: -0.982 local terms energy: -213.838733 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -54.506 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -721.193843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.193843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.403422 (E_RNA) where: Base-Base interactions energy: -512.023 where: short stacking energy: -196.596 Base-Backbone interact. energy: -0.569 local terms energy: -208.811128 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -679.533852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.533852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.375940 (E_RNA) where: Base-Base interactions energy: -473.343 where: short stacking energy: -179.243 Base-Backbone interact. energy: -2.573 local terms energy: -204.460678 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -53.764 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -674.599733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.599733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.336858 (E_RNA) where: Base-Base interactions energy: -502.207 where: short stacking energy: -191.074 Base-Backbone interact. energy: -0.366 local terms energy: -172.764183 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -680.634318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.634318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.506028 (E_RNA) where: Base-Base interactions energy: -489.077 where: short stacking energy: -199.982 Base-Backbone interact. energy: -0.461 local terms energy: -191.968567 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -61.322 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -661.721761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.721761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.868531 (E_RNA) where: Base-Base interactions energy: -485.253 where: short stacking energy: -193.440 Base-Backbone interact. energy: -0.304 local terms energy: -177.311396 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -790.248473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.248473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.583432 (E_RNA) where: Base-Base interactions energy: -551.481 where: short stacking energy: -217.709 Base-Backbone interact. energy: -0.986 local terms energy: -238.116439 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -66.637 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -761.468533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.468533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.142493 (E_RNA) where: Base-Base interactions energy: -543.654 where: short stacking energy: -228.611 Base-Backbone interact. energy: -0.480 local terms energy: -218.008623 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -754.921456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.921456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.176657 (E_RNA) where: Base-Base interactions energy: -539.767 where: short stacking energy: -224.447 Base-Backbone interact. energy: -0.082 local terms energy: -215.326928 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -65.519 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -736.058275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.058275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.742604 (E_RNA) where: Base-Base interactions energy: -521.244 where: short stacking energy: -206.612 Base-Backbone interact. energy: 0.739 local terms energy: -216.237501 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -64.982 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -712.138233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.138233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.574459 (E_RNA) where: Base-Base interactions energy: -517.804 where: short stacking energy: -211.641 Base-Backbone interact. energy: -0.217 local terms energy: -194.553240 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -63.320 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -711.714761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.714761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.066459 (E_RNA) where: Base-Base interactions energy: -512.697 where: short stacking energy: -192.040 Base-Backbone interact. energy: 1.370 local terms energy: -200.739567 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -711.383456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.383456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.958248 (E_RNA) where: Base-Base interactions energy: -513.466 where: short stacking energy: -201.171 Base-Backbone interact. energy: -0.384 local terms energy: -198.107715 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -678.230781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.230781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.763643 (E_RNA) where: Base-Base interactions energy: -482.885 where: short stacking energy: -191.705 Base-Backbone interact. energy: 0.769 local terms energy: -197.647917 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -663.578063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.578063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.600517 (E_RNA) where: Base-Base interactions energy: -481.551 where: short stacking energy: -198.306 Base-Backbone interact. energy: -0.028 local terms energy: -183.020988 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -53.739 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -664.621311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.621311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.768980 (E_RNA) where: Base-Base interactions energy: -487.083 where: short stacking energy: -202.527 Base-Backbone interact. energy: -0.707 local terms energy: -177.979075 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -56.951 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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -777.662492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.662492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.090271 (E_RNA) where: Base-Base interactions energy: -552.926 where: short stacking energy: -233.089 Base-Backbone interact. energy: -1.130 local terms energy: -224.034150 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -761.883365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.883365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.216772 (E_RNA) where: Base-Base interactions energy: -538.031 where: short stacking energy: -217.419 Base-Backbone interact. energy: -0.221 local terms energy: -223.963815 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -755.508786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.508786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.868864 (E_RNA) where: Base-Base interactions energy: -545.248 where: short stacking energy: -222.458 Base-Backbone interact. energy: -1.905 local terms energy: -208.716446 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -59.961 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -741.987331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.987331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.593906 (E_RNA) where: Base-Base interactions energy: -526.597 where: short stacking energy: -218.445 Base-Backbone interact. energy: 0.124 local terms energy: -216.121053 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -732.142218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.142218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.386438 (E_RNA) where: Base-Base interactions energy: -515.373 where: short stacking energy: -219.040 Base-Backbone interact. energy: -0.424 local terms energy: -216.589746 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -717.873254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.873254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.500566 (E_RNA) where: Base-Base interactions energy: -505.536 where: short stacking energy: -194.806 Base-Backbone interact. energy: -0.032 local terms energy: -212.932535 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -62.344 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -698.665319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.665319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.503013 (E_RNA) where: Base-Base interactions energy: -485.418 where: short stacking energy: -194.673 Base-Backbone interact. energy: -0.360 local terms energy: -213.725386 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -680.498672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.498672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.210363 (E_RNA) where: Base-Base interactions energy: -493.820 where: short stacking energy: -190.600 Base-Backbone interact. energy: 0.710 local terms energy: -188.100436 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -679.634036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.634036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.070474 (E_RNA) where: Base-Base interactions energy: -503.054 where: short stacking energy: -213.391 Base-Backbone interact. energy: -0.539 local terms energy: -176.477133 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -59.517 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -665.096476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.096476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.485632 (E_RNA) where: Base-Base interactions energy: -481.076 where: short stacking energy: -177.255 Base-Backbone interact. energy: 0.321 local terms energy: -184.729840 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -779.675437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.675437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.068021 (E_RNA) where: Base-Base interactions energy: -555.593 where: short stacking energy: -236.223 Base-Backbone interact. energy: -0.799 local terms energy: -223.675466 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -776.942074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.942074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.279437 (E_RNA) where: Base-Base interactions energy: -558.422 where: short stacking energy: -214.341 Base-Backbone interact. energy: 0.739 local terms energy: -219.596541 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -751.677229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.677229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.192970 (E_RNA) where: Base-Base interactions energy: -529.110 where: short stacking energy: -212.090 Base-Backbone interact. energy: 0.307 local terms energy: -223.390200 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -59.987 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -733.706956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.706956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.287034 (E_RNA) where: Base-Base interactions energy: -507.307 where: short stacking energy: -204.604 Base-Backbone interact. energy: -0.095 local terms energy: -226.884870 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -731.342759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.342759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.082927 (E_RNA) where: Base-Base interactions energy: -524.260 where: short stacking energy: -209.545 Base-Backbone interact. energy: 2.438 local terms energy: -210.260361 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -730.948564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.948564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.239345 (E_RNA) where: Base-Base interactions energy: -514.298 where: short stacking energy: -203.952 Base-Backbone interact. energy: -0.856 local terms energy: -216.085595 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -65.953 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -693.515734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.515734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.734530 (E_RNA) where: Base-Base interactions energy: -503.309 where: short stacking energy: -195.585 Base-Backbone interact. energy: -0.385 local terms energy: -190.040976 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -54.204 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -689.304231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.304231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.686929 (E_RNA) where: Base-Base interactions energy: -488.766 where: short stacking energy: -190.844 Base-Backbone interact. energy: -0.938 local terms energy: -199.982905 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -679.402194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.402194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.132882 (E_RNA) where: Base-Base interactions energy: -486.696 where: short stacking energy: -189.475 Base-Backbone interact. energy: -0.501 local terms energy: -192.936174 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -675.299666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.299666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.049195 (E_RNA) where: Base-Base interactions energy: -487.051 where: short stacking energy: -194.003 Base-Backbone interact. energy: -0.837 local terms energy: -188.161315 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -788.590215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.590215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.146698 (E_RNA) where: Base-Base interactions energy: -550.706 where: short stacking energy: -235.724 Base-Backbone interact. energy: -0.583 local terms energy: -237.857823 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -71.140 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: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -762.001153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.001153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.261857 (E_RNA) where: Base-Base interactions energy: -546.408 where: short stacking energy: -215.483 Base-Backbone interact. energy: -0.000 local terms energy: -215.853335 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -755.703636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.703636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.974956 (E_RNA) where: Base-Base interactions energy: -537.183 where: short stacking energy: -213.741 Base-Backbone interact. energy: 0.412 local terms energy: -219.203747 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -62.652 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -722.028644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.028644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.601533 (E_RNA) where: Base-Base interactions energy: -507.627 where: short stacking energy: -204.377 Base-Backbone interact. energy: 0.629 local terms energy: -215.603950 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -60.347 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -725.686043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.686043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.076631 (E_RNA) where: Base-Base interactions energy: -520.706 where: short stacking energy: -214.517 Base-Backbone interact. energy: 0.032 local terms energy: -205.402601 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -719.905918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.905918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.274762 (E_RNA) where: Base-Base interactions energy: -511.044 where: short stacking energy: -209.788 Base-Backbone interact. energy: -0.553 local terms energy: -208.678505 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -702.030385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.030385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.368017 (E_RNA) where: Base-Base interactions energy: -487.544 where: short stacking energy: -196.236 Base-Backbone interact. energy: -1.373 local terms energy: -213.450663 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -684.249777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.249777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.710254 (E_RNA) where: Base-Base interactions energy: -477.608 where: short stacking energy: -182.655 Base-Backbone interact. energy: -0.097 local terms energy: -207.005349 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -59.482 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -699.943988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.943988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.952178 (E_RNA) where: Base-Base interactions energy: -507.995 where: short stacking energy: -211.929 Base-Backbone interact. energy: -0.058 local terms energy: -192.899645 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 1.008 (S_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: 235 Temperature: 1.350000 Total energy: -679.287878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.287878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.249213 (E_RNA) where: Base-Base interactions energy: -495.296 where: short stacking energy: -196.397 Base-Backbone interact. energy: 0.392 local terms energy: -185.345168 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -783.524633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.524633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.846628 (E_RNA) where: Base-Base interactions energy: -546.539 where: short stacking energy: -219.168 Base-Backbone interact. energy: -1.030 local terms energy: -236.277390 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -790.094664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.094664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.513510 (E_RNA) where: Base-Base interactions energy: -561.456 where: short stacking energy: -225.899 Base-Backbone interact. energy: -1.411 local terms energy: -227.646166 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -66.590 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -746.048996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.048996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.272459 (E_RNA) where: Base-Base interactions energy: -521.112 where: short stacking energy: -218.500 Base-Backbone interact. energy: 0.741 local terms energy: -225.901135 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -66.460 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -739.386049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.386049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.098568 (E_RNA) where: Base-Base interactions energy: -511.904 where: short stacking energy: -210.452 Base-Backbone interact. energy: -0.744 local terms energy: -227.450450 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -709.054608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.054608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.524284 (E_RNA) where: Base-Base interactions energy: -512.508 where: short stacking energy: -195.773 Base-Backbone interact. energy: -0.146 local terms energy: -196.870728 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -703.346963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.346963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.740080 (E_RNA) where: Base-Base interactions energy: -499.784 where: short stacking energy: -195.394 Base-Backbone interact. energy: -1.583 local terms energy: -202.373330 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -697.358313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.358313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.760378 (E_RNA) where: Base-Base interactions energy: -499.886 where: short stacking energy: -196.460 Base-Backbone interact. energy: -0.698 local terms energy: -197.175971 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -59.400 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -680.359321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.359321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.360870 (E_RNA) where: Base-Base interactions energy: -498.439 where: short stacking energy: -205.560 Base-Backbone interact. energy: -0.509 local terms energy: -182.413265 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -671.683954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.683954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.082985 (E_RNA) where: Base-Base interactions energy: -476.458 where: short stacking energy: -191.708 Base-Backbone interact. energy: -0.005 local terms energy: -196.619867 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -660.426861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.426861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.468509 (E_RNA) where: Base-Base interactions energy: -481.119 where: short stacking energy: -185.625 Base-Backbone interact. energy: -0.899 local terms energy: -179.449918 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -53.103 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: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -779.956402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.956402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.508331 (E_RNA) where: Base-Base interactions energy: -554.042 where: short stacking energy: -221.676 Base-Backbone interact. energy: -1.567 local terms energy: -224.899820 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -60.817 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -781.519785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.519785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.728516 (E_RNA) where: Base-Base interactions energy: -554.644 where: short stacking energy: -229.328 Base-Backbone interact. energy: 0.910 local terms energy: -227.993775 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -742.826069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.826069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.950414 (E_RNA) where: Base-Base interactions energy: -527.251 where: short stacking energy: -216.575 Base-Backbone interact. energy: 0.469 local terms energy: -216.168163 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -739.548026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.548026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.719509 (E_RNA) where: Base-Base interactions energy: -525.754 where: short stacking energy: -209.289 Base-Backbone interact. energy: -0.501 local terms energy: -213.465029 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -61.398 Dist. restrs. and SS energy: 0.171 (S_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: 237 Temperature: 1.100000 Total energy: -732.665330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.665330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.402308 (E_RNA) where: Base-Base interactions energy: -523.662 where: short stacking energy: -221.367 Base-Backbone interact. energy: 0.279 local terms energy: -210.019435 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -711.187503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.187503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.753493 (E_RNA) where: Base-Base interactions energy: -505.019 where: short stacking energy: -196.033 Base-Backbone interact. energy: -1.264 local terms energy: -205.470958 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -695.951150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.951150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.968714 (E_RNA) where: Base-Base interactions energy: -498.114 where: short stacking energy: -195.589 Base-Backbone interact. energy: -0.441 local terms energy: -198.413829 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -693.481717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.481717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.036064 (E_RNA) where: Base-Base interactions energy: -486.478 where: short stacking energy: -196.971 Base-Backbone interact. energy: -0.574 local terms energy: -206.983467 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -673.400991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.400991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.453645 (E_RNA) where: Base-Base interactions energy: -481.333 where: short stacking energy: -197.005 Base-Backbone interact. energy: -0.918 local terms energy: -192.201672 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -681.503816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.503816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.183631 (E_RNA) where: Base-Base interactions energy: -497.679 where: short stacking energy: -203.649 Base-Backbone interact. energy: 0.336 local terms energy: -184.840572 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -772.637445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.637445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.185012 (E_RNA) where: Base-Base interactions energy: -555.859 where: short stacking energy: -224.132 Base-Backbone interact. energy: -0.626 local terms energy: -216.699229 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -772.810644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.810644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.105126 (E_RNA) where: Base-Base interactions energy: -542.581 where: short stacking energy: -227.115 Base-Backbone interact. energy: -0.804 local terms energy: -229.719705 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -67.225 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -740.419157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.419157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.874210 (E_RNA) where: Base-Base interactions energy: -526.929 where: short stacking energy: -215.839 Base-Backbone interact. energy: -0.045 local terms energy: -213.900358 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -740.796130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.796130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.233432 (E_RNA) where: Base-Base interactions energy: -527.481 where: short stacking energy: -215.490 Base-Backbone interact. energy: -0.811 local terms energy: -212.940890 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -731.466005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.466005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.884345 (E_RNA) where: Base-Base interactions energy: -517.046 where: short stacking energy: -211.730 Base-Backbone interact. energy: -0.032 local terms energy: -214.805445 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -65.917 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -720.310635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.310635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.610224 (E_RNA) where: Base-Base interactions energy: -518.075 where: short stacking energy: -209.947 Base-Backbone interact. energy: -1.041 local terms energy: -201.493915 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -62.126 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -706.307901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.307901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.647853 (E_RNA) where: Base-Base interactions energy: -505.698 where: short stacking energy: -196.851 Base-Backbone interact. energy: 0.712 local terms energy: -201.661997 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -681.286345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.286345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.255567 (E_RNA) where: Base-Base interactions energy: -490.152 where: short stacking energy: -195.445 Base-Backbone interact. energy: -0.253 local terms energy: -191.851172 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -673.115311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.115311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.146003 (E_RNA) where: Base-Base interactions energy: -477.374 where: short stacking energy: -187.438 Base-Backbone interact. energy: -0.390 local terms energy: -196.382178 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -683.100489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.100489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.891426 (E_RNA) where: Base-Base interactions energy: -495.135 where: short stacking energy: -206.302 Base-Backbone interact. energy: -0.411 local terms energy: -188.345777 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -790.559831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.559831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.930369 (E_RNA) where: Base-Base interactions energy: -556.982 where: short stacking energy: -225.774 Base-Backbone interact. energy: -0.918 local terms energy: -233.030819 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -773.793257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.793257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.991148 (E_RNA) where: Base-Base interactions energy: -543.616 where: short stacking energy: -218.421 Base-Backbone interact. energy: -0.751 local terms energy: -229.623723 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -66.077 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -755.657289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.657289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.983909 (E_RNA) where: Base-Base interactions energy: -544.706 where: short stacking energy: -225.009 Base-Backbone interact. energy: -0.099 local terms energy: -211.178524 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -65.575 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -748.085526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.085526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.422128 (E_RNA) where: Base-Base interactions energy: -529.944 where: short stacking energy: -216.640 Base-Backbone interact. energy: 0.385 local terms energy: -218.862187 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -723.230061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.230061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.956038 (E_RNA) where: Base-Base interactions energy: -509.225 where: short stacking energy: -206.946 Base-Backbone interact. energy: -0.170 local terms energy: -214.560357 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -60.627 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -707.605266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.605266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.090723 (E_RNA) where: Base-Base interactions energy: -515.974 where: short stacking energy: -203.542 Base-Backbone interact. energy: 3.672 local terms energy: -195.788399 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -701.992902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.992902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.557318 (E_RNA) where: Base-Base interactions energy: -500.762 where: short stacking energy: -201.969 Base-Backbone interact. energy: -0.134 local terms energy: -201.660659 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -60.323 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -706.962892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.962892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.520149 (E_RNA) where: Base-Base interactions energy: -499.202 where: short stacking energy: -205.906 Base-Backbone interact. energy: -0.092 local terms energy: -208.226207 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -661.218236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.218236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.723203 (E_RNA) where: Base-Base interactions energy: -482.711 where: short stacking energy: -197.639 Base-Backbone interact. energy: -0.709 local terms energy: -178.302634 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -54.253 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -662.519216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.519216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.731131 (E_RNA) where: Base-Base interactions energy: -479.106 where: short stacking energy: -192.003 Base-Backbone interact. energy: 0.194 local terms energy: -184.819403 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -55.651 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -804.674951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.674951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.974571 (E_RNA) where: Base-Base interactions energy: -557.294 where: short stacking energy: -236.479 Base-Backbone interact. energy: -0.022 local terms energy: -247.658155 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -69.493 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -789.601795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.601795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.826785 (E_RNA) where: Base-Base interactions energy: -561.737 where: short stacking energy: -224.096 Base-Backbone interact. energy: -0.560 local terms energy: -227.529300 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: 0.225 (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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -747.562638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.562638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.233356 (E_RNA) where: Base-Base interactions energy: -530.619 where: short stacking energy: -213.501 Base-Backbone interact. energy: -0.222 local terms energy: -217.393120 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -753.304538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.304538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.919323 (E_RNA) where: Base-Base interactions energy: -538.816 where: short stacking energy: -218.515 Base-Backbone interact. energy: 1.730 local terms energy: -216.833986 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -737.684442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.684442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.492871 (E_RNA) where: Base-Base interactions energy: -522.262 where: short stacking energy: -219.419 Base-Backbone interact. energy: -0.339 local terms energy: -215.892039 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -60.800 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -710.590643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.590643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.158985 (E_RNA) where: Base-Base interactions energy: -510.115 where: short stacking energy: -214.256 Base-Backbone interact. energy: -0.049 local terms energy: -200.994954 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -68.151 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -693.915330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.915330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.950221 (E_RNA) where: Base-Base interactions energy: -481.013 where: short stacking energy: -197.639 Base-Backbone interact. energy: -0.153 local terms energy: -213.784095 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -60.477 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -690.483231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.483231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.345188 (E_RNA) where: Base-Base interactions energy: -500.380 where: short stacking energy: -202.394 Base-Backbone interact. energy: -0.981 local terms energy: -189.984557 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -670.103498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.103498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.893211 (E_RNA) where: Base-Base interactions energy: -481.449 where: short stacking energy: -193.395 Base-Backbone interact. energy: 1.114 local terms energy: -190.558458 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -667.285848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.285848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.009601 (E_RNA) where: Base-Base interactions energy: -496.033 where: short stacking energy: -202.464 Base-Backbone interact. energy: 0.073 local terms energy: -172.049287 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -55.428 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -773.756709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.756709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.033010 (E_RNA) where: Base-Base interactions energy: -534.790 where: short stacking energy: -224.926 Base-Backbone interact. energy: -0.452 local terms energy: -238.791137 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -780.480978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.480978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.693406 (E_RNA) where: Base-Base interactions energy: -546.392 where: short stacking energy: -224.099 Base-Backbone interact. energy: -0.795 local terms energy: -233.507030 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -68.161 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -744.669655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.669655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.177513 (E_RNA) where: Base-Base interactions energy: -538.481 where: short stacking energy: -217.340 Base-Backbone interact. energy: -0.173 local terms energy: -206.523979 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -60.009 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -749.560450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.560450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.649131 (E_RNA) where: Base-Base interactions energy: -531.944 where: short stacking energy: -212.363 Base-Backbone interact. energy: -0.446 local terms energy: -217.259614 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -62.328 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -729.408747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.408747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.242748 (E_RNA) where: Base-Base interactions energy: -518.336 where: short stacking energy: -214.627 Base-Backbone interact. energy: -0.798 local terms energy: -211.108543 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -713.887790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.887790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.600392 (E_RNA) where: Base-Base interactions energy: -506.616 where: short stacking energy: -207.944 Base-Backbone interact. energy: -0.009 local terms energy: -207.975928 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -65.308 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -707.340256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.340256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.571218 (E_RNA) where: Base-Base interactions energy: -501.072 where: short stacking energy: -200.395 Base-Backbone interact. energy: -2.150 local terms energy: -204.348906 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -60.802 Dist. restrs. and SS energy: 0.231 (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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -682.047919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.047919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.068335 (E_RNA) where: Base-Base interactions energy: -491.087 where: short stacking energy: -198.040 Base-Backbone interact. energy: -0.189 local terms energy: -191.792708 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -670.087128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.087128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.872537 (E_RNA) where: Base-Base interactions energy: -485.053 where: short stacking energy: -194.391 Base-Backbone interact. energy: -0.812 local terms energy: -185.007458 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -667.596387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.596387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.104631 (E_RNA) where: Base-Base interactions energy: -486.528 where: short stacking energy: -189.284 Base-Backbone interact. energy: -0.728 local terms energy: -180.849362 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -62.312 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -772.189864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.189864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.554229 (E_RNA) where: Base-Base interactions energy: -541.006 where: short stacking energy: -222.333 Base-Backbone interact. energy: -0.258 local terms energy: -231.289354 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -787.394614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.394614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.693178 (E_RNA) where: Base-Base interactions energy: -563.242 where: short stacking energy: -224.647 Base-Backbone interact. energy: -0.508 local terms energy: -223.943395 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -746.654096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.654096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.837468 (E_RNA) where: Base-Base interactions energy: -536.157 where: short stacking energy: -216.348 Base-Backbone interact. energy: -0.447 local terms energy: -210.233039 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 0.183 (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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -738.730199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.730199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.149061 (E_RNA) where: Base-Base interactions energy: -520.068 where: short stacking energy: -220.625 Base-Backbone interact. energy: 0.001 local terms energy: -219.081585 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -66.588 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -731.694228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.694228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.399867 (E_RNA) where: Base-Base interactions energy: -525.406 where: short stacking energy: -210.131 Base-Backbone interact. energy: -1.995 local terms energy: -204.999749 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -717.210208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.210208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.936768 (E_RNA) where: Base-Base interactions energy: -517.543 where: short stacking energy: -213.971 Base-Backbone interact. energy: -0.516 local terms energy: -200.877499 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -63.267 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -701.894769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.894769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.553674 (E_RNA) where: Base-Base interactions energy: -491.160 where: short stacking energy: -193.975 Base-Backbone interact. energy: -0.263 local terms energy: -211.130117 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -693.630634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.630634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.580272 (E_RNA) where: Base-Base interactions energy: -500.007 where: short stacking energy: -195.216 Base-Backbone interact. energy: -0.845 local terms energy: -193.727417 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -61.192 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -700.015815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.015815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.458897 (E_RNA) where: Base-Base interactions energy: -496.253 where: short stacking energy: -208.601 Base-Backbone interact. energy: -1.731 local terms energy: -202.475518 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -662.419475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.419475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.474257 (E_RNA) where: Base-Base interactions energy: -470.143 where: short stacking energy: -194.171 Base-Backbone interact. energy: -0.660 local terms energy: -192.671791 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -768.293657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.293657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.886129 (E_RNA) where: Base-Base interactions energy: -542.699 where: short stacking energy: -214.821 Base-Backbone interact. energy: -0.001 local terms energy: -226.186125 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -64.898 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: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -788.489084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.489084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.743194 (E_RNA) where: Base-Base interactions energy: -565.795 where: short stacking energy: -210.137 Base-Backbone interact. energy: 0.128 local terms energy: -223.076330 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -738.948024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.948024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.334913 (E_RNA) where: Base-Base interactions energy: -515.810 where: short stacking energy: -200.439 Base-Backbone interact. energy: -1.096 local terms energy: -222.429002 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -732.147223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.147223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.633983 (E_RNA) where: Base-Base interactions energy: -510.973 where: short stacking energy: -205.930 Base-Backbone interact. energy: -0.023 local terms energy: -221.637525 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -728.936026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.936026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.682076 (E_RNA) where: Base-Base interactions energy: -511.421 where: short stacking energy: -205.081 Base-Backbone interact. energy: -0.227 local terms energy: -218.033533 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -722.353076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.353076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.867842 (E_RNA) where: Base-Base interactions energy: -507.768 where: short stacking energy: -215.360 Base-Backbone interact. energy: -0.207 local terms energy: -214.892891 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -701.298382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.298382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.220315 (E_RNA) where: Base-Base interactions energy: -506.919 where: short stacking energy: -191.509 Base-Backbone interact. energy: -0.246 local terms energy: -195.054960 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -57.828 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -709.080080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.080080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.805171 (E_RNA) where: Base-Base interactions energy: -497.839 where: short stacking energy: -199.994 Base-Backbone interact. energy: -0.630 local terms energy: -211.336276 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -669.838622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.838622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.502736 (E_RNA) where: Base-Base interactions energy: -475.593 where: short stacking energy: -192.743 Base-Backbone interact. energy: 0.163 local terms energy: -195.073361 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -663.544373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.544373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.740803 (E_RNA) where: Base-Base interactions energy: -462.895 where: short stacking energy: -193.731 Base-Backbone interact. energy: -0.868 local terms energy: -200.977538 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -796.259538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.259538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.762298 (E_RNA) where: Base-Base interactions energy: -563.876 where: short stacking energy: -215.339 Base-Backbone interact. energy: -0.655 local terms energy: -232.231820 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -776.457518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.457518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.655561 (E_RNA) where: Base-Base interactions energy: -545.598 where: short stacking energy: -213.527 Base-Backbone interact. energy: 0.419 local terms energy: -231.476800 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -65.903 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -757.022563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.022563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.569807 (E_RNA) where: Base-Base interactions energy: -537.805 where: short stacking energy: -222.434 Base-Backbone interact. energy: -0.070 local terms energy: -219.694466 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -65.488 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -740.755437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.755437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.789327 (E_RNA) where: Base-Base interactions energy: -527.205 where: short stacking energy: -210.737 Base-Backbone interact. energy: 3.159 local terms energy: -216.743460 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: 0.034 (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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -719.041139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.041139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.858448 (E_RNA) where: Base-Base interactions energy: -519.270 where: short stacking energy: -204.595 Base-Backbone interact. energy: -0.868 local terms energy: -199.719614 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -711.546597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.546597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.192409 (E_RNA) where: Base-Base interactions energy: -510.032 where: short stacking energy: -212.098 Base-Backbone interact. energy: 0.057 local terms energy: -202.217254 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -59.929 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -713.450780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.450780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.007594 (E_RNA) where: Base-Base interactions energy: -516.132 where: short stacking energy: -211.279 Base-Backbone interact. energy: 0.655 local terms energy: -198.530247 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -681.559898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.559898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.936909 (E_RNA) where: Base-Base interactions energy: -496.849 where: short stacking energy: -184.280 Base-Backbone interact. energy: -0.252 local terms energy: -184.835927 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -683.462753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.462753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.283759 (E_RNA) where: Base-Base interactions energy: -482.086 where: short stacking energy: -184.248 Base-Backbone interact. energy: -1.109 local terms energy: -201.088802 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -661.469940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.469940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.182882 (E_RNA) where: Base-Base interactions energy: -474.942 where: short stacking energy: -183.689 Base-Backbone interact. energy: -2.165 local terms energy: -185.076653 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -801.633049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.633049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.058571 (E_RNA) where: Base-Base interactions energy: -572.852 where: short stacking energy: -217.593 Base-Backbone interact. energy: -0.716 local terms energy: -228.490669 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -777.330538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.330538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.489994 (E_RNA) where: Base-Base interactions energy: -549.742 where: short stacking energy: -211.315 Base-Backbone interact. energy: -0.420 local terms energy: -228.327962 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -55.004 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: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -745.541608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.541608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.226589 (E_RNA) where: Base-Base interactions energy: -530.005 where: short stacking energy: -215.713 Base-Backbone interact. energy: -0.221 local terms energy: -215.999932 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -59.662 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -740.904238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.904238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.203817 (E_RNA) where: Base-Base interactions energy: -522.904 where: short stacking energy: -212.635 Base-Backbone interact. energy: -0.798 local terms energy: -217.501650 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -725.836088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.836088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.378579 (E_RNA) where: Base-Base interactions energy: -514.402 where: short stacking energy: -201.252 Base-Backbone interact. energy: -0.504 local terms energy: -211.472083 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -707.104356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.104356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.393393 (E_RNA) where: Base-Base interactions energy: -502.184 where: short stacking energy: -196.315 Base-Backbone interact. energy: -0.182 local terms energy: -205.027707 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -694.730574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.730574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.305480 (E_RNA) where: Base-Base interactions energy: -503.527 where: short stacking energy: -199.537 Base-Backbone interact. energy: -0.365 local terms energy: -191.413799 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -696.559453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.559453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.158462 (E_RNA) where: Base-Base interactions energy: -486.662 where: short stacking energy: -198.133 Base-Backbone interact. energy: -0.329 local terms energy: -210.166936 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -61.321 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -678.418721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.418721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.686143 (E_RNA) where: Base-Base interactions energy: -494.502 where: short stacking energy: -203.968 Base-Backbone interact. energy: -0.219 local terms energy: -183.964644 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -66.773 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -660.677897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.677897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.638480 (E_RNA) where: Base-Base interactions energy: -471.313 where: short stacking energy: -180.918 Base-Backbone interact. energy: -0.441 local terms energy: -189.884894 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -55.920 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -797.459674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.459674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.967813 (E_RNA) where: Base-Base interactions energy: -557.547 where: short stacking energy: -234.937 Base-Backbone interact. energy: -0.273 local terms energy: -240.147722 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -765.394277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.394277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.478517 (E_RNA) where: Base-Base interactions energy: -546.774 where: short stacking energy: -221.505 Base-Backbone interact. energy: -0.793 local terms energy: -217.911563 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -62.851 Dist. restrs. and SS energy: 0.084 (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: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -738.767899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.767899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.266405 (E_RNA) where: Base-Base interactions energy: -528.339 where: short stacking energy: -217.312 Base-Backbone interact. energy: -0.633 local terms energy: -210.294381 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -60.283 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -729.092630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.092630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.202378 (E_RNA) where: Base-Base interactions energy: -516.183 where: short stacking energy: -203.899 Base-Backbone interact. energy: -0.327 local terms energy: -212.692478 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 0.110 (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: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -726.032154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.032154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.254529 (E_RNA) where: Base-Base interactions energy: -516.778 where: short stacking energy: -198.977 Base-Backbone interact. energy: -0.166 local terms energy: -209.310501 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -63.463 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -715.790503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.790503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.081907 (E_RNA) where: Base-Base interactions energy: -503.234 where: short stacking energy: -205.746 Base-Backbone interact. energy: 0.429 local terms energy: -213.277142 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -698.222820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.222820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.790647 (E_RNA) where: Base-Base interactions energy: -501.594 where: short stacking energy: -193.038 Base-Backbone interact. energy: -1.529 local terms energy: -195.668008 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -53.795 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -663.034356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.034356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.006005 (E_RNA) where: Base-Base interactions energy: -470.124 where: short stacking energy: -192.038 Base-Backbone interact. energy: -0.261 local terms energy: -193.621285 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -56.686 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -688.460138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.460138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.430445 (E_RNA) where: Base-Base interactions energy: -494.323 where: short stacking energy: -205.849 Base-Backbone interact. energy: -1.880 local terms energy: -193.227563 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -666.137189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.137189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.501550 (E_RNA) where: Base-Base interactions energy: -491.851 where: short stacking energy: -199.813 Base-Backbone interact. energy: -0.273 local terms energy: -174.377332 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -782.594095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.594095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.833333 (E_RNA) where: Base-Base interactions energy: -551.983 where: short stacking energy: -225.673 Base-Backbone interact. energy: -1.677 local terms energy: -229.172710 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -66.438 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -772.750423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.750423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.970721 (E_RNA) where: Base-Base interactions energy: -553.811 where: short stacking energy: -212.191 Base-Backbone interact. energy: -0.764 local terms energy: -218.395419 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -753.748237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.748237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.627784 (E_RNA) where: Base-Base interactions energy: -549.518 where: short stacking energy: -220.460 Base-Backbone interact. energy: -0.343 local terms energy: -204.767694 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -61.334 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -739.499190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.499190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.900882 (E_RNA) where: Base-Base interactions energy: -534.855 where: short stacking energy: -217.142 Base-Backbone interact. energy: -0.203 local terms energy: -204.842755 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -731.491986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.491986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.866667 (E_RNA) where: Base-Base interactions energy: -521.727 where: short stacking energy: -212.553 Base-Backbone interact. energy: -1.397 local terms energy: -208.742685 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -707.420908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.420908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.839195 (E_RNA) where: Base-Base interactions energy: -502.755 where: short stacking energy: -201.283 Base-Backbone interact. energy: 0.476 local terms energy: -205.559828 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -59.309 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -718.623090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.623090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.975335 (E_RNA) where: Base-Base interactions energy: -515.182 where: short stacking energy: -195.414 Base-Backbone interact. energy: -0.769 local terms energy: -203.024131 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -691.024007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.024007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.776837 (E_RNA) where: Base-Base interactions energy: -500.594 where: short stacking energy: -194.908 Base-Backbone interact. energy: -0.168 local terms energy: -191.014403 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -669.040804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.040804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.729202 (E_RNA) where: Base-Base interactions energy: -473.611 where: short stacking energy: -192.693 Base-Backbone interact. energy: -0.231 local terms energy: -195.887811 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -675.835745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.835745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.214216 (E_RNA) where: Base-Base interactions energy: -494.986 where: short stacking energy: -203.874 Base-Backbone interact. energy: -0.226 local terms energy: -181.001503 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -776.091941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.091941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.651364 (E_RNA) where: Base-Base interactions energy: -552.940 where: short stacking energy: -216.320 Base-Backbone interact. energy: -0.273 local terms energy: -223.438144 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -64.465 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -772.602371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.602371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.957810 (E_RNA) where: Base-Base interactions energy: -550.281 where: short stacking energy: -225.558 Base-Backbone interact. energy: -0.810 local terms energy: -221.866839 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -757.372333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.372333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.612343 (E_RNA) where: Base-Base interactions energy: -548.618 where: short stacking energy: -216.733 Base-Backbone interact. energy: -0.489 local terms energy: -208.504874 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -729.374001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.374001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.255555 (E_RNA) where: Base-Base interactions energy: -537.182 where: short stacking energy: -214.121 Base-Backbone interact. energy: -0.104 local terms energy: -192.970242 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -750.462329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.462329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.252888 (E_RNA) where: Base-Base interactions energy: -546.773 where: short stacking energy: -214.479 Base-Backbone interact. energy: 0.294 local terms energy: -204.774441 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -59.662 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -710.041421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.041421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.597802 (E_RNA) where: Base-Base interactions energy: -509.616 where: short stacking energy: -204.395 Base-Backbone interact. energy: -0.539 local terms energy: -200.442746 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -58.034 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -705.003139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.003139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.835626 (E_RNA) where: Base-Base interactions energy: -508.840 where: short stacking energy: -198.703 Base-Backbone interact. energy: -0.683 local terms energy: -196.312231 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -701.622795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.622795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.539661 (E_RNA) where: Base-Base interactions energy: -497.032 where: short stacking energy: -196.031 Base-Backbone interact. energy: -0.750 local terms energy: -204.757733 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -670.055293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.055293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.560286 (E_RNA) where: Base-Base interactions energy: -476.237 where: short stacking energy: -194.376 Base-Backbone interact. energy: -2.237 local terms energy: -193.086402 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -58.772 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -662.462106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.462106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.150373 (E_RNA) where: Base-Base interactions energy: -478.144 where: short stacking energy: -193.033 Base-Backbone interact. energy: -0.082 local terms energy: -184.924505 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -780.924054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.924054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.378516 (E_RNA) where: Base-Base interactions energy: -553.293 where: short stacking energy: -216.965 Base-Backbone interact. energy: -0.176 local terms energy: -227.910155 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -762.810155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.810155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.233777 (E_RNA) where: Base-Base interactions energy: -536.152 where: short stacking energy: -224.606 Base-Backbone interact. energy: -0.357 local terms energy: -226.724472 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -753.074501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.074501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.337687 (E_RNA) where: Base-Base interactions energy: -529.566 where: short stacking energy: -205.756 Base-Backbone interact. energy: -0.693 local terms energy: -223.078429 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -61.980 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -759.203923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.203923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.689714 (E_RNA) where: Base-Base interactions energy: -540.727 where: short stacking energy: -221.728 Base-Backbone interact. energy: -0.427 local terms energy: -218.536103 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -67.413 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -698.335884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.335884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.118813 (E_RNA) where: Base-Base interactions energy: -500.232 where: short stacking energy: -188.340 Base-Backbone interact. energy: 0.172 local terms energy: -199.058667 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -707.131378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.131378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.274053 (E_RNA) where: Base-Base interactions energy: -508.173 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.226 local terms energy: -199.874455 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -63.085 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: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -686.411032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.411032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.590447 (E_RNA) where: Base-Base interactions energy: -491.391 where: short stacking energy: -187.693 Base-Backbone interact. energy: -0.743 local terms energy: -194.456003 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -54.005 Dist. restrs. and SS energy: 0.179 (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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -671.711005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.711005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.491082 (E_RNA) where: Base-Base interactions energy: -495.601 where: short stacking energy: -185.882 Base-Backbone interact. energy: -0.539 local terms energy: -176.350884 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -668.791981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.791981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.213518 (E_RNA) where: Base-Base interactions energy: -482.177 where: short stacking energy: -193.197 Base-Backbone interact. energy: -0.911 local terms energy: -186.125842 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -674.928324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.928324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.084086 (E_RNA) where: Base-Base interactions energy: -470.986 where: short stacking energy: -177.684 Base-Backbone interact. energy: -1.626 local terms energy: -203.472005 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -779.187912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.187912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.556433 (E_RNA) where: Base-Base interactions energy: -538.792 where: short stacking energy: -212.206 Base-Backbone interact. energy: -1.259 local terms energy: -239.505128 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -66.619 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -765.088494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.088494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.274899 (E_RNA) where: Base-Base interactions energy: -531.832 where: short stacking energy: -209.423 Base-Backbone interact. energy: -0.400 local terms energy: -233.042514 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -773.107948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.107948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.584935 (E_RNA) where: Base-Base interactions energy: -542.175 where: short stacking energy: -224.798 Base-Backbone interact. energy: 0.288 local terms energy: -231.697986 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -65.079 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -744.180404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.180404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.508792 (E_RNA) where: Base-Base interactions energy: -526.797 where: short stacking energy: -220.581 Base-Backbone interact. energy: -0.010 local terms energy: -217.701761 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -726.212286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.212286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.559587 (E_RNA) where: Base-Base interactions energy: -523.329 where: short stacking energy: -206.760 Base-Backbone interact. energy: -1.236 local terms energy: -201.995127 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -60.241 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -702.318347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.318347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.599041 (E_RNA) where: Base-Base interactions energy: -530.291 where: short stacking energy: -201.790 Base-Backbone interact. energy: -0.871 local terms energy: -171.437673 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -57.631 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -685.258961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.258961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.333700 (E_RNA) where: Base-Base interactions energy: -501.002 where: short stacking energy: -209.747 Base-Backbone interact. energy: -0.069 local terms energy: -185.262917 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -56.936 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: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -684.260868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.260868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.590912 (E_RNA) where: Base-Base interactions energy: -478.363 where: short stacking energy: -191.067 Base-Backbone interact. energy: -0.055 local terms energy: -206.172753 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -670.575411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.575411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.147361 (E_RNA) where: Base-Base interactions energy: -495.886 where: short stacking energy: -197.990 Base-Backbone interact. energy: -0.155 local terms energy: -175.106155 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -672.182480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.182480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.880512 (E_RNA) where: Base-Base interactions energy: -482.902 where: short stacking energy: -185.886 Base-Backbone interact. energy: -0.595 local terms energy: -189.383625 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -790.891461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.891461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.388903 (E_RNA) where: Base-Base interactions energy: -557.640 where: short stacking energy: -234.514 Base-Backbone interact. energy: -0.595 local terms energy: -233.153214 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -773.102682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.102682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.699680 (E_RNA) where: Base-Base interactions energy: -550.350 where: short stacking energy: -223.653 Base-Backbone interact. energy: -0.655 local terms energy: -222.694772 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -62.508 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: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -769.687356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.687356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.514238 (E_RNA) where: Base-Base interactions energy: -537.086 where: short stacking energy: -216.286 Base-Backbone interact. energy: -1.046 local terms energy: -232.382780 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -69.179 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -757.095406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.095406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.525993 (E_RNA) where: Base-Base interactions energy: -538.447 where: short stacking energy: -227.733 Base-Backbone interact. energy: -1.478 local terms energy: -217.601205 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -735.219691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.219691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.758522 (E_RNA) where: Base-Base interactions energy: -524.899 where: short stacking energy: -218.769 Base-Backbone interact. energy: -1.063 local terms energy: -209.796181 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -705.372288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.372288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.796953 (E_RNA) where: Base-Base interactions energy: -498.515 where: short stacking energy: -207.340 Base-Backbone interact. energy: -0.216 local terms energy: -208.065466 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -60.029 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: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -690.325829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.325829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.865655 (E_RNA) where: Base-Base interactions energy: -503.340 where: short stacking energy: -203.541 Base-Backbone interact. energy: -0.085 local terms energy: -187.440602 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -692.238967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.238967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.833094 (E_RNA) where: Base-Base interactions energy: -498.073 where: short stacking energy: -208.024 Base-Backbone interact. energy: -0.140 local terms energy: -194.620532 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -674.524172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.524172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.906435 (E_RNA) where: Base-Base interactions energy: -490.239 where: short stacking energy: -198.037 Base-Backbone interact. energy: 1.392 local terms energy: -186.059046 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -673.726529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.726529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.100879 (E_RNA) where: Base-Base interactions energy: -479.631 where: short stacking energy: -197.151 Base-Backbone interact. energy: 1.040 local terms energy: -195.509989 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -781.562853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.562853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.178475 (E_RNA) where: Base-Base interactions energy: -537.811 where: short stacking energy: -213.329 Base-Backbone interact. energy: -1.619 local terms energy: -242.748917 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -774.402360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.402360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.937692 (E_RNA) where: Base-Base interactions energy: -548.657 where: short stacking energy: -223.239 Base-Backbone interact. energy: 0.438 local terms energy: -226.719214 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -767.968660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.968660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.460987 (E_RNA) where: Base-Base interactions energy: -542.506 where: short stacking energy: -211.147 Base-Backbone interact. energy: -0.950 local terms energy: -225.005867 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -64.072 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -733.850078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.850078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.122739 (E_RNA) where: Base-Base interactions energy: -524.741 where: short stacking energy: -210.206 Base-Backbone interact. energy: -0.177 local terms energy: -209.204478 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -719.435308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.435308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.902863 (E_RNA) where: Base-Base interactions energy: -500.648 where: short stacking energy: -209.234 Base-Backbone interact. energy: -0.317 local terms energy: -218.937912 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -63.216 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -712.511935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.511935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.792112 (E_RNA) where: Base-Base interactions energy: -507.698 where: short stacking energy: -198.387 Base-Backbone interact. energy: -0.430 local terms energy: -204.663508 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -59.645 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -691.315957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.315957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.061820 (E_RNA) where: Base-Base interactions energy: -497.302 where: short stacking energy: -200.346 Base-Backbone interact. energy: -0.186 local terms energy: -194.573954 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -686.486822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.486822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.926405 (E_RNA) where: Base-Base interactions energy: -492.839 where: short stacking energy: -198.423 Base-Backbone interact. energy: -0.237 local terms energy: -193.850927 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -682.749667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.749667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.127124 (E_RNA) where: Base-Base interactions energy: -495.097 where: short stacking energy: -199.172 Base-Backbone interact. energy: 0.074 local terms energy: -188.104650 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -55.756 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -652.837231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.837231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.407250 (E_RNA) where: Base-Base interactions energy: -468.739 where: short stacking energy: -178.078 Base-Backbone interact. energy: -0.432 local terms energy: -184.235427 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -54.388 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -794.660665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.660665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.996810 (E_RNA) where: Base-Base interactions energy: -557.839 where: short stacking energy: -229.013 Base-Backbone interact. energy: 2.763 local terms energy: -239.920447 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -775.045876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.045876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.300232 (E_RNA) where: Base-Base interactions energy: -550.747 where: short stacking energy: -227.618 Base-Backbone interact. energy: -1.548 local terms energy: -223.005049 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -65.121 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -765.518975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.518975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.630372 (E_RNA) where: Base-Base interactions energy: -550.716 where: short stacking energy: -218.001 Base-Backbone interact. energy: -0.833 local terms energy: -214.080897 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -67.764 Dist. restrs. and SS energy: 0.111 (S_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: 253 Temperature: 1.050000 Total energy: -749.091486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.091486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.641298 (E_RNA) where: Base-Base interactions energy: -535.598 where: short stacking energy: -218.007 Base-Backbone interact. energy: -1.166 local terms energy: -212.877807 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -711.391500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.391500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.717202 (E_RNA) where: Base-Base interactions energy: -504.703 where: short stacking energy: -201.060 Base-Backbone interact. energy: -0.370 local terms energy: -206.644455 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -723.070263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.070263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.328742 (E_RNA) where: Base-Base interactions energy: -504.438 where: short stacking energy: -211.752 Base-Backbone interact. energy: -0.358 local terms energy: -218.533508 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -707.591874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.591874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.026560 (E_RNA) where: Base-Base interactions energy: -520.672 where: short stacking energy: -207.261 Base-Backbone interact. energy: 0.215 local terms energy: -187.569672 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -682.159796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.159796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.727649 (E_RNA) where: Base-Base interactions energy: -484.490 where: short stacking energy: -198.652 Base-Backbone interact. energy: 0.225 local terms energy: -198.463007 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -684.162174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.162174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.146304 (E_RNA) where: Base-Base interactions energy: -505.250 where: short stacking energy: -205.259 Base-Backbone interact. energy: 0.056 local terms energy: -179.952316 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -55.709 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -659.529973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.529973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.411769 (E_RNA) where: Base-Base interactions energy: -466.497 where: short stacking energy: -181.972 Base-Backbone interact. energy: -0.179 local terms energy: -193.735709 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -775.587806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.587806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.813383 (E_RNA) where: Base-Base interactions energy: -551.069 where: short stacking energy: -213.921 Base-Backbone interact. energy: -0.988 local terms energy: -223.756347 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -783.712582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.712582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.209698 (E_RNA) where: Base-Base interactions energy: -547.385 where: short stacking energy: -226.702 Base-Backbone interact. energy: -1.761 local terms energy: -235.063315 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -757.987780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.987780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.254095 (E_RNA) where: Base-Base interactions energy: -533.794 where: short stacking energy: -226.050 Base-Backbone interact. energy: -1.683 local terms energy: -222.777746 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -64.901 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -743.329799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.329799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.652191 (E_RNA) where: Base-Base interactions energy: -529.132 where: short stacking energy: -206.753 Base-Backbone interact. energy: -0.822 local terms energy: -213.697930 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -62.702 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -738.238309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.238309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.124669 (E_RNA) where: Base-Base interactions energy: -529.188 where: short stacking energy: -213.822 Base-Backbone interact. energy: -0.432 local terms energy: -209.504119 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -693.882068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.882068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.355304 (E_RNA) where: Base-Base interactions energy: -499.804 where: short stacking energy: -199.211 Base-Backbone interact. energy: 2.044 local terms energy: -196.595201 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -713.926627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.926627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.684182 (E_RNA) where: Base-Base interactions energy: -507.974 where: short stacking energy: -210.774 Base-Backbone interact. energy: 0.315 local terms energy: -207.024996 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -695.237206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.237206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.749779 (E_RNA) where: Base-Base interactions energy: -496.630 where: short stacking energy: -201.520 Base-Backbone interact. energy: -0.899 local terms energy: -198.220034 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -679.462913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.462913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.449342 (E_RNA) where: Base-Base interactions energy: -484.507 where: short stacking energy: -193.715 Base-Backbone interact. energy: -0.687 local terms energy: -195.254897 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -669.035834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.035834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.588491 (E_RNA) where: Base-Base interactions energy: -476.579 where: short stacking energy: -188.316 Base-Backbone interact. energy: -0.766 local terms energy: -192.243240 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -55.252 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -785.408814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.408814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.525158 (E_RNA) where: Base-Base interactions energy: -561.103 where: short stacking energy: -227.338 Base-Backbone interact. energy: -0.869 local terms energy: -223.553152 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -770.593985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.593985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.765347 (E_RNA) where: Base-Base interactions energy: -540.196 where: short stacking energy: -224.857 Base-Backbone interact. energy: -0.168 local terms energy: -230.401048 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -67.355 Dist. restrs. and SS energy: 0.171 (S_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: 255 Temperature: 1.000000 Total energy: -748.584249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.584249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.809373 (E_RNA) where: Base-Base interactions energy: -530.107 where: short stacking energy: -215.655 Base-Backbone interact. energy: -1.597 local terms energy: -217.104708 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 0.225 (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: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -729.467518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.467518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.704092 (E_RNA) where: Base-Base interactions energy: -507.173 where: short stacking energy: -201.607 Base-Backbone interact. energy: -1.106 local terms energy: -221.425912 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -59.874 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -732.119782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.119782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.711960 (E_RNA) where: Base-Base interactions energy: -513.827 where: short stacking energy: -210.007 Base-Backbone interact. energy: -0.404 local terms energy: -218.481000 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -62.999 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: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -710.095158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.095158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.271582 (E_RNA) where: Base-Base interactions energy: -517.447 where: short stacking energy: -204.165 Base-Backbone interact. energy: -0.337 local terms energy: -192.487840 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -56.063 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -703.874427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.874427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.987693 (E_RNA) where: Base-Base interactions energy: -503.516 where: short stacking energy: -199.368 Base-Backbone interact. energy: -0.071 local terms energy: -200.400658 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 0.113 (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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -687.250197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.250197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.172349 (E_RNA) where: Base-Base interactions energy: -500.389 where: short stacking energy: -193.463 Base-Backbone interact. energy: -0.452 local terms energy: -187.330850 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -676.286061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.286061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.891448 (E_RNA) where: Base-Base interactions energy: -494.213 where: short stacking energy: -202.828 Base-Backbone interact. energy: -0.542 local terms energy: -182.136358 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -56.544 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -676.354288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.354288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.058706 (E_RNA) where: Base-Base interactions energy: -472.974 where: short stacking energy: -189.402 Base-Backbone interact. energy: -0.261 local terms energy: -203.823306 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -55.072 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -777.059577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.059577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.384889 (E_RNA) where: Base-Base interactions energy: -561.494 where: short stacking energy: -225.718 Base-Backbone interact. energy: 0.696 local terms energy: -216.587164 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -767.418925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.418925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.109222 (E_RNA) where: Base-Base interactions energy: -544.337 where: short stacking energy: -224.720 Base-Backbone interact. energy: -0.270 local terms energy: -223.501469 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -752.992066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.992066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.410694 (E_RNA) where: Base-Base interactions energy: -523.627 where: short stacking energy: -219.807 Base-Backbone interact. energy: -1.595 local terms energy: -228.189274 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -69.566 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -729.796227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.796227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.117816 (E_RNA) where: Base-Base interactions energy: -515.572 where: short stacking energy: -209.976 Base-Backbone interact. energy: -0.444 local terms energy: -214.101417 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -57.389 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -713.185596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.185596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.949023 (E_RNA) where: Base-Base interactions energy: -501.502 where: short stacking energy: -203.712 Base-Backbone interact. energy: -1.705 local terms energy: -210.741491 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -713.353471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.353471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.002858 (E_RNA) where: Base-Base interactions energy: -500.855 where: short stacking energy: -201.454 Base-Backbone interact. energy: -0.714 local terms energy: -212.433769 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -57.319 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -694.558131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.558131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.028505 (E_RNA) where: Base-Base interactions energy: -501.970 where: short stacking energy: -199.068 Base-Backbone interact. energy: -1.073 local terms energy: -191.985661 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -679.177244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.177244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.578843 (E_RNA) where: Base-Base interactions energy: -492.173 where: short stacking energy: -191.074 Base-Backbone interact. energy: -0.466 local terms energy: -186.939941 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -662.584252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.584252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.308385 (E_RNA) where: Base-Base interactions energy: -485.320 where: short stacking energy: -188.080 Base-Backbone interact. energy: 0.034 local terms energy: -178.022171 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -650.619292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.619292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.180241 (E_RNA) where: Base-Base interactions energy: -481.239 where: short stacking energy: -191.693 Base-Backbone interact. energy: -3.013 local terms energy: -166.928622 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -780.504054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.504054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.779072 (E_RNA) where: Base-Base interactions energy: -555.532 where: short stacking energy: -215.171 Base-Backbone interact. energy: -0.030 local terms energy: -225.217826 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -55.816 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -789.676148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.676148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.178560 (E_RNA) where: Base-Base interactions energy: -546.175 where: short stacking energy: -232.181 Base-Backbone interact. energy: -1.243 local terms energy: -242.760860 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -758.965316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.965316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.761120 (E_RNA) where: Base-Base interactions energy: -532.879 where: short stacking energy: -219.663 Base-Backbone interact. energy: -0.010 local terms energy: -226.871628 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -66.892 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -727.038414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.038414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.285263 (E_RNA) where: Base-Base interactions energy: -513.857 where: short stacking energy: -209.731 Base-Backbone interact. energy: -0.247 local terms energy: -213.181047 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -723.117440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.117440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.658704 (E_RNA) where: Base-Base interactions energy: -522.430 where: short stacking energy: -213.633 Base-Backbone interact. energy: -0.847 local terms energy: -200.381353 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -713.795576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.795576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.934821 (E_RNA) where: Base-Base interactions energy: -502.639 where: short stacking energy: -203.134 Base-Backbone interact. energy: -0.047 local terms energy: -211.248662 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: 0.139 (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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -706.428490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.428490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.202342 (E_RNA) where: Base-Base interactions energy: -509.580 where: short stacking energy: -200.893 Base-Backbone interact. energy: -0.535 local terms energy: -197.087511 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -672.008365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.008365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.907339 (E_RNA) where: Base-Base interactions energy: -496.238 where: short stacking energy: -193.080 Base-Backbone interact. energy: 1.248 local terms energy: -177.917078 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -685.714867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.714867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.310657 (E_RNA) where: Base-Base interactions energy: -496.437 where: short stacking energy: -204.197 Base-Backbone interact. energy: -0.244 local terms energy: -189.629875 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -651.108707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.108707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.155591 (E_RNA) where: Base-Base interactions energy: -479.612 where: short stacking energy: -189.556 Base-Backbone interact. energy: -0.375 local terms energy: -172.167997 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.359 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: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -794.443729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.443729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.963399 (E_RNA) where: Base-Base interactions energy: -560.614 where: short stacking energy: -220.787 Base-Backbone interact. energy: -1.477 local terms energy: -232.873009 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -69.007 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -783.277226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.277226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.567433 (E_RNA) where: Base-Base interactions energy: -550.881 where: short stacking energy: -227.509 Base-Backbone interact. energy: -0.044 local terms energy: -232.643113 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -65.592 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -771.528492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.528492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.704330 (E_RNA) where: Base-Base interactions energy: -539.158 where: short stacking energy: -223.377 Base-Backbone interact. energy: 0.888 local terms energy: -233.435117 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -744.741626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.741626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.349499 (E_RNA) where: Base-Base interactions energy: -532.912 where: short stacking energy: -208.780 Base-Backbone interact. energy: -2.746 local terms energy: -209.691287 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -721.395975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.395975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.705323 (E_RNA) where: Base-Base interactions energy: -519.934 where: short stacking energy: -198.258 Base-Backbone interact. energy: -0.752 local terms energy: -201.019341 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -713.804012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.804012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.091987 (E_RNA) where: Base-Base interactions energy: -507.600 where: short stacking energy: -199.430 Base-Backbone interact. energy: 2.728 local terms energy: -209.219865 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -679.506004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.506004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.265609 (E_RNA) where: Base-Base interactions energy: -494.089 where: short stacking energy: -198.287 Base-Backbone interact. energy: 0.974 local terms energy: -187.150533 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -694.810082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.810082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.654864 (E_RNA) where: Base-Base interactions energy: -496.468 where: short stacking energy: -200.453 Base-Backbone interact. energy: 0.063 local terms energy: -199.249856 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -686.167765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.167765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.739092 (E_RNA) where: Base-Base interactions energy: -480.332 where: short stacking energy: -190.287 Base-Backbone interact. energy: -1.170 local terms energy: -205.236534 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -57.578 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -654.424896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.424896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.129304 (E_RNA) where: Base-Base interactions energy: -470.284 where: short stacking energy: -190.479 Base-Backbone interact. energy: -0.173 local terms energy: -184.672620 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -797.866603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.866603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.537781 (E_RNA) where: Base-Base interactions energy: -567.557 where: short stacking energy: -226.877 Base-Backbone interact. energy: -0.403 local terms energy: -230.577470 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -779.862069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.862069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.529314 (E_RNA) where: Base-Base interactions energy: -551.190 where: short stacking energy: -236.171 Base-Backbone interact. energy: -0.734 local terms energy: -228.605058 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -70.882 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -754.215651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.215651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.498528 (E_RNA) where: Base-Base interactions energy: -552.232 where: short stacking energy: -212.526 Base-Backbone interact. energy: -1.037 local terms energy: -201.229287 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -743.359894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.359894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.821579 (E_RNA) where: Base-Base interactions energy: -514.357 where: short stacking energy: -216.308 Base-Backbone interact. energy: -0.599 local terms energy: -228.866130 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -65.890 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -720.014556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.014556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.502960 (E_RNA) where: Base-Base interactions energy: -524.547 where: short stacking energy: -200.645 Base-Backbone interact. energy: -1.731 local terms energy: -194.224970 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -700.004379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.004379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.524950 (E_RNA) where: Base-Base interactions energy: -505.190 where: short stacking energy: -210.906 Base-Backbone interact. energy: -0.232 local terms energy: -195.103038 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -680.604836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.604836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.036946 (E_RNA) where: Base-Base interactions energy: -491.189 where: short stacking energy: -187.196 Base-Backbone interact. energy: 0.219 local terms energy: -190.066224 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -679.197464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.197464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.723166 (E_RNA) where: Base-Base interactions energy: -473.230 where: short stacking energy: -187.350 Base-Backbone interact. energy: -0.477 local terms energy: -206.016362 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -55.935 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -667.947201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.947201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.528785 (E_RNA) where: Base-Base interactions energy: -484.990 where: short stacking energy: -187.991 Base-Backbone interact. energy: 0.429 local terms energy: -183.968389 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -665.725909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.725909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.506044 (E_RNA) where: Base-Base interactions energy: -482.632 where: short stacking energy: -184.816 Base-Backbone interact. energy: 0.986 local terms energy: -184.860709 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -787.497320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.497320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.882862 (E_RNA) where: Base-Base interactions energy: -548.984 where: short stacking energy: -233.476 Base-Backbone interact. energy: -0.448 local terms energy: -238.450922 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -71.391 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -782.495710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.495710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.964597 (E_RNA) where: Base-Base interactions energy: -554.730 where: short stacking energy: -220.669 Base-Backbone interact. energy: -0.860 local terms energy: -227.374636 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -754.426856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.426856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.934714 (E_RNA) where: Base-Base interactions energy: -536.485 where: short stacking energy: -223.247 Base-Backbone interact. energy: -0.209 local terms energy: -218.240629 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -744.115258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.115258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.424340 (E_RNA) where: Base-Base interactions energy: -520.264 where: short stacking energy: -210.503 Base-Backbone interact. energy: -0.761 local terms energy: -223.399881 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -736.073537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.073537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.329113 (E_RNA) where: Base-Base interactions energy: -525.572 where: short stacking energy: -224.420 Base-Backbone interact. energy: -0.181 local terms energy: -210.576179 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: 0.256 (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: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -697.547034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.547034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.108046 (E_RNA) where: Base-Base interactions energy: -493.331 where: short stacking energy: -196.071 Base-Backbone interact. energy: -0.218 local terms energy: -204.559198 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -693.393880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.393880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.746236 (E_RNA) where: Base-Base interactions energy: -490.516 where: short stacking energy: -201.425 Base-Backbone interact. energy: 0.512 local terms energy: -204.741548 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -65.275 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: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -698.542356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.542356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.079697 (E_RNA) where: Base-Base interactions energy: -496.996 where: short stacking energy: -188.814 Base-Backbone interact. energy: -0.983 local terms energy: -201.100809 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -658.382085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.382085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.690623 (E_RNA) where: Base-Base interactions energy: -476.858 where: short stacking energy: -180.161 Base-Backbone interact. energy: -1.446 local terms energy: -182.385811 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -57.182 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: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -662.926059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.926059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.486954 (E_RNA) where: Base-Base interactions energy: -484.408 where: short stacking energy: -194.182 Base-Backbone interact. energy: 1.627 local terms energy: -180.706197 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -62.542 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -791.677023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.677023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.941201 (E_RNA) where: Base-Base interactions energy: -567.171 where: short stacking energy: -245.977 Base-Backbone interact. energy: -0.881 local terms energy: -223.888886 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -68.738 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -778.039279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.039279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.385072 (E_RNA) where: Base-Base interactions energy: -549.711 where: short stacking energy: -218.303 Base-Backbone interact. energy: -2.589 local terms energy: -226.085261 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -755.560155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.560155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.979416 (E_RNA) where: Base-Base interactions energy: -535.106 where: short stacking energy: -223.105 Base-Backbone interact. energy: -0.767 local terms energy: -220.106136 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -743.158729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.158729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.494550 (E_RNA) where: Base-Base interactions energy: -528.748 where: short stacking energy: -209.185 Base-Backbone interact. energy: -0.712 local terms energy: -214.034469 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -724.734076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.734076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.114435 (E_RNA) where: Base-Base interactions energy: -502.243 where: short stacking energy: -206.592 Base-Backbone interact. energy: -1.364 local terms energy: -221.508061 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -702.820929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.820929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.452256 (E_RNA) where: Base-Base interactions energy: -497.768 where: short stacking energy: -204.595 Base-Backbone interact. energy: -0.450 local terms energy: -205.234870 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -60.270 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -697.359276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.359276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.305411 (E_RNA) where: Base-Base interactions energy: -491.478 where: short stacking energy: -185.972 Base-Backbone interact. energy: -0.392 local terms energy: -206.435416 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -699.207860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.207860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.630980 (E_RNA) where: Base-Base interactions energy: -500.545 where: short stacking energy: -201.665 Base-Backbone interact. energy: -0.977 local terms energy: -199.109154 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -63.893 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: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -665.072749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.072749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.662022 (E_RNA) where: Base-Base interactions energy: -476.740 where: short stacking energy: -185.813 Base-Backbone interact. energy: 1.209 local terms energy: -190.130945 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -639.139814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.139814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.066326 (E_RNA) where: Base-Base interactions energy: -462.280 where: short stacking energy: -194.187 Base-Backbone interact. energy: -0.027 local terms energy: -177.759810 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -784.564775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.564775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.014964 (E_RNA) where: Base-Base interactions energy: -558.107 where: short stacking energy: -223.453 Base-Backbone interact. energy: -0.117 local terms energy: -226.790892 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -785.708975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.708975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.029040 (E_RNA) where: Base-Base interactions energy: -550.081 where: short stacking energy: -215.251 Base-Backbone interact. energy: -0.323 local terms energy: -235.625511 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -62.977 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -768.896604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.896604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.443586 (E_RNA) where: Base-Base interactions energy: -539.194 where: short stacking energy: -231.536 Base-Backbone interact. energy: -0.084 local terms energy: -230.165483 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -739.370031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.370031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.870723 (E_RNA) where: Base-Base interactions energy: -523.235 where: short stacking energy: -212.753 Base-Backbone interact. energy: -0.743 local terms energy: -215.893279 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -62.012 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -734.245959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.245959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.653912 (E_RNA) where: Base-Base interactions energy: -519.017 where: short stacking energy: -210.993 Base-Backbone interact. energy: -1.016 local terms energy: -214.620762 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -725.273472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.273472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.700969 (E_RNA) where: Base-Base interactions energy: -521.236 where: short stacking energy: -221.691 Base-Backbone interact. energy: 0.805 local terms energy: -205.269524 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -703.776794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.776794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.501863 (E_RNA) where: Base-Base interactions energy: -508.942 where: short stacking energy: -203.110 Base-Backbone interact. energy: -0.694 local terms energy: -194.866195 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -679.079992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.079992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.284628 (E_RNA) where: Base-Base interactions energy: -489.748 where: short stacking energy: -185.972 Base-Backbone interact. energy: -0.005 local terms energy: -189.531671 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -58.536 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -695.995983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.995983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.212937 (E_RNA) where: Base-Base interactions energy: -497.271 where: short stacking energy: -201.329 Base-Backbone interact. energy: 1.868 local terms energy: -200.810216 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 0.217 (S_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: 262 Temperature: 1.350000 Total energy: -651.840818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.840818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.985843 (E_RNA) where: Base-Base interactions energy: -466.062 where: short stacking energy: -185.285 Base-Backbone interact. energy: -1.580 local terms energy: -185.343027 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -782.683741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.683741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.929113 (E_RNA) where: Base-Base interactions energy: -549.194 where: short stacking energy: -230.449 Base-Backbone interact. energy: -0.668 local terms energy: -233.066527 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -784.536735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.536735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.866779 (E_RNA) where: Base-Base interactions energy: -559.356 where: short stacking energy: -221.546 Base-Backbone interact. energy: -0.857 local terms energy: -224.653591 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -65.110 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -771.009596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.009596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.327972 (E_RNA) where: Base-Base interactions energy: -539.925 where: short stacking energy: -225.765 Base-Backbone interact. energy: -0.792 local terms energy: -230.611356 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -728.249069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.249069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.766559 (E_RNA) where: Base-Base interactions energy: -505.900 where: short stacking energy: -211.370 Base-Backbone interact. energy: -0.791 local terms energy: -222.075239 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -726.525796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.525796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.631796 (E_RNA) where: Base-Base interactions energy: -496.701 where: short stacking energy: -208.236 Base-Backbone interact. energy: -0.502 local terms energy: -230.429035 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -732.240279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.240279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.850996 (E_RNA) where: Base-Base interactions energy: -521.726 where: short stacking energy: -208.203 Base-Backbone interact. energy: 1.203 local terms energy: -212.327521 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -705.246688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.246688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.755824 (E_RNA) where: Base-Base interactions energy: -502.077 where: short stacking energy: -202.111 Base-Backbone interact. energy: -1.513 local terms energy: -202.166030 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -678.868594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.868594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.882929 (E_RNA) where: Base-Base interactions energy: -479.319 where: short stacking energy: -197.902 Base-Backbone interact. energy: 1.289 local terms energy: -201.852449 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -684.847483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.847483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.994211 (E_RNA) where: Base-Base interactions energy: -485.326 where: short stacking energy: -198.715 Base-Backbone interact. energy: -0.081 local terms energy: -200.587547 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -54.710 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -653.017723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.017723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.809654 (E_RNA) where: Base-Base interactions energy: -460.335 where: short stacking energy: -181.931 Base-Backbone interact. energy: -0.376 local terms energy: -193.098052 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -792.744362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.744362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.003011 (E_RNA) where: Base-Base interactions energy: -557.376 where: short stacking energy: -224.542 Base-Backbone interact. energy: -1.467 local terms energy: -234.159947 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -769.241028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.241028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.409210 (E_RNA) where: Base-Base interactions energy: -543.562 where: short stacking energy: -230.917 Base-Backbone interact. energy: -1.367 local terms energy: -224.480276 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -761.088201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.088201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.408019 (E_RNA) where: Base-Base interactions energy: -530.979 where: short stacking energy: -217.846 Base-Backbone interact. energy: -0.077 local terms energy: -230.352601 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -68.681 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -735.013374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.013374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.720141 (E_RNA) where: Base-Base interactions energy: -513.464 where: short stacking energy: -210.214 Base-Backbone interact. energy: -0.743 local terms energy: -221.512648 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -736.285541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.285541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.739599 (E_RNA) where: Base-Base interactions energy: -513.415 where: short stacking energy: -205.793 Base-Backbone interact. energy: -0.361 local terms energy: -222.963865 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -713.740699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.740699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.153606 (E_RNA) where: Base-Base interactions energy: -502.819 where: short stacking energy: -204.320 Base-Backbone interact. energy: -0.427 local terms energy: -210.906717 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -61.966 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -709.549365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.549365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.802613 (E_RNA) where: Base-Base interactions energy: -513.601 where: short stacking energy: -211.968 Base-Backbone interact. energy: 1.140 local terms energy: -199.341752 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -698.838312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.838312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.320401 (E_RNA) where: Base-Base interactions energy: -482.264 where: short stacking energy: -190.217 Base-Backbone interact. energy: 2.494 local terms energy: -219.550788 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -676.450842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.450842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.096290 (E_RNA) where: Base-Base interactions energy: -480.184 where: short stacking energy: -178.972 Base-Backbone interact. energy: -0.389 local terms energy: -196.523144 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -667.370474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.370474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.979191 (E_RNA) where: Base-Base interactions energy: -472.514 where: short stacking energy: -191.224 Base-Backbone interact. energy: -0.571 local terms energy: -194.894841 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -59.972 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -784.024495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.024495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.249912 (E_RNA) where: Base-Base interactions energy: -554.910 where: short stacking energy: -226.167 Base-Backbone interact. energy: -0.349 local terms energy: -228.991237 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -68.454 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -773.479462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.479462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.753927 (E_RNA) where: Base-Base interactions energy: -543.590 where: short stacking energy: -231.205 Base-Backbone interact. energy: -1.477 local terms energy: -228.687161 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -67.934 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -765.889558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.889558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.539800 (E_RNA) where: Base-Base interactions energy: -539.996 where: short stacking energy: -224.418 Base-Backbone interact. energy: -0.672 local terms energy: -225.871792 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -64.390 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -738.025161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.025161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.152423 (E_RNA) where: Base-Base interactions energy: -517.203 where: short stacking energy: -212.271 Base-Backbone interact. energy: -0.101 local terms energy: -220.848388 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -58.766 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -720.812407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.812407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.238861 (E_RNA) where: Base-Base interactions energy: -516.388 where: short stacking energy: -209.131 Base-Backbone interact. energy: -1.392 local terms energy: -203.458414 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -716.887320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.887320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.747382 (E_RNA) where: Base-Base interactions energy: -490.524 where: short stacking energy: -205.462 Base-Backbone interact. energy: -1.379 local terms energy: -225.843995 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -701.155394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.155394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.540713 (E_RNA) where: Base-Base interactions energy: -502.272 where: short stacking energy: -201.748 Base-Backbone interact. energy: -1.440 local terms energy: -197.829107 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -695.902916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.902916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.249890 (E_RNA) where: Base-Base interactions energy: -497.528 where: short stacking energy: -200.590 Base-Backbone interact. energy: -0.245 local terms energy: -198.476906 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -61.594 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -681.083824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.083824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.584589 (E_RNA) where: Base-Base interactions energy: -487.544 where: short stacking energy: -187.646 Base-Backbone interact. energy: -0.378 local terms energy: -193.662318 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -660.021945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.021945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.566927 (E_RNA) where: Base-Base interactions energy: -475.810 where: short stacking energy: -196.232 Base-Backbone interact. energy: -0.976 local terms energy: -183.780855 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -781.988740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.988740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.444566 (E_RNA) where: Base-Base interactions energy: -541.621 where: short stacking energy: -224.037 Base-Backbone interact. energy: -0.263 local terms energy: -240.560060 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -69.644 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -780.369678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.369678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.904059 (E_RNA) where: Base-Base interactions energy: -550.665 where: short stacking energy: -228.143 Base-Backbone interact. energy: -0.141 local terms energy: -230.097883 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -66.449 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -745.702169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.702169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.178986 (E_RNA) where: Base-Base interactions energy: -534.760 where: short stacking energy: -222.690 Base-Backbone interact. energy: -0.382 local terms energy: -211.037484 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -63.315 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -740.501858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.501858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.251223 (E_RNA) where: Base-Base interactions energy: -540.525 where: short stacking energy: -222.705 Base-Backbone interact. energy: -0.173 local terms energy: -200.552907 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -64.153 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -719.468579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.468579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.000192 (E_RNA) where: Base-Base interactions energy: -499.046 where: short stacking energy: -199.467 Base-Backbone interact. energy: -0.854 local terms energy: -220.100708 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -714.702771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.702771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.353685 (E_RNA) where: Base-Base interactions energy: -516.800 where: short stacking energy: -204.924 Base-Backbone interact. energy: -1.143 local terms energy: -197.410703 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -704.134544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.134544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.416776 (E_RNA) where: Base-Base interactions energy: -508.462 where: short stacking energy: -194.128 Base-Backbone interact. energy: 0.413 local terms energy: -196.367150 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -694.260730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.260730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.245158 (E_RNA) where: Base-Base interactions energy: -485.151 where: short stacking energy: -192.814 Base-Backbone interact. energy: -0.723 local terms energy: -209.370791 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -672.293426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.293426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.856143 (E_RNA) where: Base-Base interactions energy: -492.613 where: short stacking energy: -195.288 Base-Backbone interact. energy: 0.454 local terms energy: -180.697137 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -61.108 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -677.185789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.185789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.043359 (E_RNA) where: Base-Base interactions energy: -471.978 where: short stacking energy: -184.403 Base-Backbone interact. energy: -0.390 local terms energy: -205.675589 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -782.942897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.942897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.069107 (E_RNA) where: Base-Base interactions energy: -541.735 where: short stacking energy: -232.241 Base-Backbone interact. energy: -1.086 local terms energy: -240.248903 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -70.878 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -788.049493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.049493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.500081 (E_RNA) where: Base-Base interactions energy: -551.373 where: short stacking energy: -219.679 Base-Backbone interact. energy: -0.230 local terms energy: -236.896628 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -744.392240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.392240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.138245 (E_RNA) where: Base-Base interactions energy: -524.214 where: short stacking energy: -214.707 Base-Backbone interact. energy: -1.311 local terms energy: -219.613509 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -61.623 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -747.121653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.121653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.315999 (E_RNA) where: Base-Base interactions energy: -534.223 where: short stacking energy: -222.356 Base-Backbone interact. energy: -0.181 local terms energy: -212.912468 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -726.777382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.777382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.470432 (E_RNA) where: Base-Base interactions energy: -513.103 where: short stacking energy: -212.501 Base-Backbone interact. energy: -0.454 local terms energy: -213.913170 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -720.151700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.151700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.678725 (E_RNA) where: Base-Base interactions energy: -513.963 where: short stacking energy: -199.009 Base-Backbone interact. energy: -0.722 local terms energy: -205.994120 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -707.589204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.589204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.395718 (E_RNA) where: Base-Base interactions energy: -504.095 where: short stacking energy: -205.979 Base-Backbone interact. energy: -0.181 local terms energy: -204.119138 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -681.229072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.229072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.504414 (E_RNA) where: Base-Base interactions energy: -499.759 where: short stacking energy: -190.641 Base-Backbone interact. energy: -0.524 local terms energy: -181.222031 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -60.636 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -671.855388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.855388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.272615 (E_RNA) where: Base-Base interactions energy: -492.667 where: short stacking energy: -192.562 Base-Backbone interact. energy: -0.393 local terms energy: -179.212306 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -677.729148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.729148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.883111 (E_RNA) where: Base-Base interactions energy: -471.829 where: short stacking energy: -186.061 Base-Backbone interact. energy: -0.500 local terms energy: -206.554187 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -794.194647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.194647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.391725 (E_RNA) where: Base-Base interactions energy: -569.792 where: short stacking energy: -230.770 Base-Backbone interact. energy: -0.979 local terms energy: -223.621135 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -768.531183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.531183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.812243 (E_RNA) where: Base-Base interactions energy: -543.964 where: short stacking energy: -223.789 Base-Backbone interact. energy: 0.908 local terms energy: -225.755734 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -767.220505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.220505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.507278 (E_RNA) where: Base-Base interactions energy: -537.662 where: short stacking energy: -214.229 Base-Backbone interact. energy: 0.045 local terms energy: -229.890360 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -67.172 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -740.439261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.439261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.204307 (E_RNA) where: Base-Base interactions energy: -516.550 where: short stacking energy: -217.826 Base-Backbone interact. energy: 0.202 local terms energy: -224.856925 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -63.471 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: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -725.568642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.568642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.081576 (E_RNA) where: Base-Base interactions energy: -518.977 where: short stacking energy: -211.431 Base-Backbone interact. energy: -0.836 local terms energy: -206.268386 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -712.088194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.088194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.873071 (E_RNA) where: Base-Base interactions energy: -505.211 where: short stacking energy: -210.271 Base-Backbone interact. energy: -0.692 local terms energy: -206.969434 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -59.683 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -697.014692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.014692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.826066 (E_RNA) where: Base-Base interactions energy: -491.926 where: short stacking energy: -204.381 Base-Backbone interact. energy: -0.424 local terms energy: -205.476732 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -54.771 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -685.979808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.979808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.585725 (E_RNA) where: Base-Base interactions energy: -496.528 where: short stacking energy: -196.586 Base-Backbone interact. energy: -0.731 local terms energy: -189.326673 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -686.946713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.946713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.568960 (E_RNA) where: Base-Base interactions energy: -488.045 where: short stacking energy: -191.420 Base-Backbone interact. energy: 0.246 local terms energy: -199.770677 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -56.665 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -660.338223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.338223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.856087 (E_RNA) where: Base-Base interactions energy: -482.014 where: short stacking energy: -189.852 Base-Backbone interact. energy: -1.241 local terms energy: -177.601551 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -53.077 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: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -790.282496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.282496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.998462 (E_RNA) where: Base-Base interactions energy: -563.192 where: short stacking energy: -220.763 Base-Backbone interact. energy: -0.567 local terms energy: -227.240172 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -69.067 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -765.174136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.174136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.523514 (E_RNA) where: Base-Base interactions energy: -548.192 where: short stacking energy: -225.866 Base-Backbone interact. energy: -0.608 local terms energy: -216.724025 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -761.363231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.363231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.557184 (E_RNA) where: Base-Base interactions energy: -537.299 where: short stacking energy: -216.516 Base-Backbone interact. energy: 0.289 local terms energy: -224.547099 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -66.837 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -754.548536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.548536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.958141 (E_RNA) where: Base-Base interactions energy: -532.497 where: short stacking energy: -224.502 Base-Backbone interact. energy: -0.423 local terms energy: -222.038693 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -68.921 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -717.804794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.804794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.180121 (E_RNA) where: Base-Base interactions energy: -509.811 where: short stacking energy: -211.062 Base-Backbone interact. energy: -0.328 local terms energy: -208.041697 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -709.664508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.664508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.994979 (E_RNA) where: Base-Base interactions energy: -509.921 where: short stacking energy: -201.211 Base-Backbone interact. energy: 0.217 local terms energy: -200.290871 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -56.795 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -693.176840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.176840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.563668 (E_RNA) where: Base-Base interactions energy: -505.018 where: short stacking energy: -204.529 Base-Backbone interact. energy: -1.189 local terms energy: -187.356486 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -690.392027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.392027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.237926 (E_RNA) where: Base-Base interactions energy: -484.124 where: short stacking energy: -195.093 Base-Backbone interact. energy: -0.514 local terms energy: -206.600239 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -676.128525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.128525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.445299 (E_RNA) where: Base-Base interactions energy: -504.802 where: short stacking energy: -201.207 Base-Backbone interact. energy: -0.323 local terms energy: -171.319582 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -650.531935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.531935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.766342 (E_RNA) where: Base-Base interactions energy: -469.989 where: short stacking energy: -184.488 Base-Backbone interact. energy: -0.052 local terms energy: -181.725896 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -787.190251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.190251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.675809 (E_RNA) where: Base-Base interactions energy: -566.223 where: short stacking energy: -229.118 Base-Backbone interact. energy: -0.041 local terms energy: -221.412497 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -780.414314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.414314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.441385 (E_RNA) where: Base-Base interactions energy: -557.766 where: short stacking energy: -228.932 Base-Backbone interact. energy: 0.240 local terms energy: -222.914816 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 0.027 (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: 270 Temperature: 1.000000 Total energy: -757.894371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.894371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.289514 (E_RNA) where: Base-Base interactions energy: -535.216 where: short stacking energy: -211.124 Base-Backbone interact. energy: 0.043 local terms energy: -223.116542 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -59.892 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -756.132523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.132523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.574866 (E_RNA) where: Base-Base interactions energy: -541.452 where: short stacking energy: -226.335 Base-Backbone interact. energy: -0.125 local terms energy: -214.997831 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -63.846 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -724.405391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.405391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.699725 (E_RNA) where: Base-Base interactions energy: -508.373 where: short stacking energy: -204.578 Base-Backbone interact. energy: -0.132 local terms energy: -216.194529 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -57.579 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -675.846042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.846042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.316300 (E_RNA) where: Base-Base interactions energy: -488.931 where: short stacking energy: -194.091 Base-Backbone interact. energy: -0.357 local terms energy: -187.027518 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -57.597 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -701.151680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.151680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.847066 (E_RNA) where: Base-Base interactions energy: -493.744 where: short stacking energy: -198.815 Base-Backbone interact. energy: -0.368 local terms energy: -207.734984 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -675.407747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.407747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.132491 (E_RNA) where: Base-Base interactions energy: -491.356 where: short stacking energy: -194.109 Base-Backbone interact. energy: -0.193 local terms energy: -184.583473 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -685.939551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.939551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.566494 (E_RNA) where: Base-Base interactions energy: -499.288 where: short stacking energy: -200.011 Base-Backbone interact. energy: 1.534 local terms energy: -188.812577 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -654.897777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.897777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.319740 (E_RNA) where: Base-Base interactions energy: -463.173 where: short stacking energy: -180.482 Base-Backbone interact. energy: -0.049 local terms energy: -192.097972 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -56.466 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -788.089603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.089603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.434756 (E_RNA) where: Base-Base interactions energy: -555.643 where: short stacking energy: -221.985 Base-Backbone interact. energy: -1.353 local terms energy: -231.439373 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -762.059273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.059273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.389651 (E_RNA) where: Base-Base interactions energy: -545.001 where: short stacking energy: -227.343 Base-Backbone interact. energy: -0.623 local terms energy: -216.765743 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -66.151 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -743.012177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.012177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.203699 (E_RNA) where: Base-Base interactions energy: -530.125 where: short stacking energy: -215.793 Base-Backbone interact. energy: -0.798 local terms energy: -212.281017 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -58.845 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -743.494618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.494618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.749144 (E_RNA) where: Base-Base interactions energy: -530.594 where: short stacking energy: -210.844 Base-Backbone interact. energy: -0.450 local terms energy: -212.704467 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -64.249 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -727.883733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.883733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.307457 (E_RNA) where: Base-Base interactions energy: -511.263 where: short stacking energy: -215.553 Base-Backbone interact. energy: -0.430 local terms energy: -216.614120 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -703.791699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.791699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.193125 (E_RNA) where: Base-Base interactions energy: -498.227 where: short stacking energy: -205.490 Base-Backbone interact. energy: -1.153 local terms energy: -204.813039 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -682.800594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.800594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.309458 (E_RNA) where: Base-Base interactions energy: -487.327 where: short stacking energy: -195.160 Base-Backbone interact. energy: -0.221 local terms energy: -195.761854 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -684.795657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.795657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.704784 (E_RNA) where: Base-Base interactions energy: -496.096 where: short stacking energy: -188.092 Base-Backbone interact. energy: -0.289 local terms energy: -189.320231 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -680.061137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.061137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.154587 (E_RNA) where: Base-Base interactions energy: -491.150 where: short stacking energy: -192.535 Base-Backbone interact. energy: -0.264 local terms energy: -188.740565 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.093 (S_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: 271 Temperature: 1.350000 Total energy: -663.052779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.052779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.607456 (E_RNA) where: Base-Base interactions energy: -480.573 where: short stacking energy: -203.103 Base-Backbone interact. energy: -0.100 local terms energy: -182.934118 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -55.619 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -802.439435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.439435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.705428 (E_RNA) where: Base-Base interactions energy: -564.410 where: short stacking energy: -232.993 Base-Backbone interact. energy: -0.771 local terms energy: -237.524153 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -757.382511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.382511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.053010 (E_RNA) where: Base-Base interactions energy: -524.961 where: short stacking energy: -216.921 Base-Backbone interact. energy: -0.396 local terms energy: -232.696411 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -65.124 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -742.347349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.347349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.644722 (E_RNA) where: Base-Base interactions energy: -526.782 where: short stacking energy: -212.462 Base-Backbone interact. energy: -0.436 local terms energy: -215.426687 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -758.752143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.752143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.069485 (E_RNA) where: Base-Base interactions energy: -541.373 where: short stacking energy: -222.624 Base-Backbone interact. energy: -0.012 local terms energy: -217.684483 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -719.745381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.745381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.017498 (E_RNA) where: Base-Base interactions energy: -517.534 where: short stacking energy: -199.669 Base-Backbone interact. energy: -0.140 local terms energy: -202.343318 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -692.369102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.369102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.189792 (E_RNA) where: Base-Base interactions energy: -496.373 where: short stacking energy: -199.845 Base-Backbone interact. energy: -0.551 local terms energy: -196.266413 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -696.895765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.895765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.398509 (E_RNA) where: Base-Base interactions energy: -495.674 where: short stacking energy: -202.364 Base-Backbone interact. energy: -0.365 local terms energy: -201.358704 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -679.356169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.356169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.879825 (E_RNA) where: Base-Base interactions energy: -489.381 where: short stacking energy: -187.428 Base-Backbone interact. energy: 0.869 local terms energy: -191.367868 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -668.037324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.037324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.039133 (E_RNA) where: Base-Base interactions energy: -480.191 where: short stacking energy: -176.981 Base-Backbone interact. energy: -1.619 local terms energy: -187.229114 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -53.663 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -655.781962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.781962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.007611 (E_RNA) where: Base-Base interactions energy: -468.500 where: short stacking energy: -193.686 Base-Backbone interact. energy: -0.443 local terms energy: -193.064556 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: 6.226 (S_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: 273 Temperature: 0.900000 Total energy: -801.216422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.216422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.759200 (E_RNA) where: Base-Base interactions energy: -571.030 where: short stacking energy: -226.997 Base-Backbone interact. energy: -0.734 local terms energy: -229.995825 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -63.854 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -763.373832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.373832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.654588 (E_RNA) where: Base-Base interactions energy: -536.254 where: short stacking energy: -221.316 Base-Backbone interact. energy: -0.420 local terms energy: -226.980512 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -735.671776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.671776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.270590 (E_RNA) where: Base-Base interactions energy: -518.341 where: short stacking energy: -213.426 Base-Backbone interact. energy: -1.391 local terms energy: -216.538986 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -740.432153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.432153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.515952 (E_RNA) where: Base-Base interactions energy: -523.251 where: short stacking energy: -213.081 Base-Backbone interact. energy: -0.156 local terms energy: -217.108573 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -59.691 Dist. restrs. and SS energy: 0.084 (S_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: 273 Temperature: 1.100000 Total energy: -720.109945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.109945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.295775 (E_RNA) where: Base-Base interactions energy: -514.466 where: short stacking energy: -221.667 Base-Backbone interact. energy: -0.160 local terms energy: -205.669258 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -710.918010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.918010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.636502 (E_RNA) where: Base-Base interactions energy: -501.211 where: short stacking energy: -203.819 Base-Backbone interact. energy: 1.556 local terms energy: -211.980995 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -63.102 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -707.399071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.399071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.340420 (E_RNA) where: Base-Base interactions energy: -513.002 where: short stacking energy: -199.724 Base-Backbone interact. energy: -0.949 local terms energy: -194.389403 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -684.235942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.235942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.975834 (E_RNA) where: Base-Base interactions energy: -503.251 where: short stacking energy: -208.442 Base-Backbone interact. energy: 3.032 local terms energy: -184.756456 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -680.521254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.521254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.160611 (E_RNA) where: Base-Base interactions energy: -490.709 where: short stacking energy: -191.004 Base-Backbone interact. energy: -0.010 local terms energy: -190.441911 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -55.805 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -644.401990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.401990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.775220 (E_RNA) where: Base-Base interactions energy: -474.865 where: short stacking energy: -175.584 Base-Backbone interact. energy: 1.576 local terms energy: -171.486553 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -797.258875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.258875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.417849 (E_RNA) where: Base-Base interactions energy: -562.068 where: short stacking energy: -222.914 Base-Backbone interact. energy: -1.345 local terms energy: -234.004999 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -776.899292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.899292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.254891 (E_RNA) where: Base-Base interactions energy: -549.707 where: short stacking energy: -235.285 Base-Backbone interact. energy: -0.201 local terms energy: -227.347167 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -70.199 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -751.492924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.492924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.915865 (E_RNA) where: Base-Base interactions energy: -525.749 where: short stacking energy: -208.594 Base-Backbone interact. energy: -0.075 local terms energy: -226.092154 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -63.149 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -731.634825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.634825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.092769 (E_RNA) where: Base-Base interactions energy: -518.058 where: short stacking energy: -204.782 Base-Backbone interact. energy: -0.198 local terms energy: -213.836726 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -57.320 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -717.496554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.496554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.938465 (E_RNA) where: Base-Base interactions energy: -508.625 where: short stacking energy: -205.669 Base-Backbone interact. energy: 1.587 local terms energy: -210.900182 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -723.160005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.160005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.500222 (E_RNA) where: Base-Base interactions energy: -521.501 where: short stacking energy: -214.776 Base-Backbone interact. energy: -0.148 local terms energy: -201.850674 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -65.910 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -709.330798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.330798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.928231 (E_RNA) where: Base-Base interactions energy: -506.683 where: short stacking energy: -204.308 Base-Backbone interact. energy: -0.050 local terms energy: -203.195380 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -701.275501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.275501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.701393 (E_RNA) where: Base-Base interactions energy: -508.225 where: short stacking energy: -200.036 Base-Backbone interact. energy: -1.983 local terms energy: -191.493676 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -689.539769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.539769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.065880 (E_RNA) where: Base-Base interactions energy: -486.689 where: short stacking energy: -195.259 Base-Backbone interact. energy: 1.134 local terms energy: -204.511281 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -645.131115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.131115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.233080 (E_RNA) where: Base-Base interactions energy: -462.504 where: short stacking energy: -187.400 Base-Backbone interact. energy: -0.404 local terms energy: -183.325052 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -796.948819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.948819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.707245 (E_RNA) where: Base-Base interactions energy: -564.118 where: short stacking energy: -227.827 Base-Backbone interact. energy: -2.277 local terms energy: -231.311709 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -789.003071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.003071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.614985 (E_RNA) where: Base-Base interactions energy: -556.206 where: short stacking energy: -224.965 Base-Backbone interact. energy: -1.130 local terms energy: -232.279158 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -747.912161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.912161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.070436 (E_RNA) where: Base-Base interactions energy: -524.054 where: short stacking energy: -213.977 Base-Backbone interact. energy: -0.398 local terms energy: -223.618189 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -64.619 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -741.297836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.297836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.697458 (E_RNA) where: Base-Base interactions energy: -524.539 where: short stacking energy: -226.193 Base-Backbone interact. energy: -0.153 local terms energy: -217.005188 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -66.754 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -738.303426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.303426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.931367 (E_RNA) where: Base-Base interactions energy: -524.921 where: short stacking energy: -212.183 Base-Backbone interact. energy: -0.176 local terms energy: -213.834699 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -64.475 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -703.741892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.741892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.489423 (E_RNA) where: Base-Base interactions energy: -517.705 where: short stacking energy: -204.219 Base-Backbone interact. energy: 1.856 local terms energy: -188.640793 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -707.572089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.572089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.533878 (E_RNA) where: Base-Base interactions energy: -501.850 where: short stacking energy: -205.333 Base-Backbone interact. energy: -0.816 local terms energy: -205.867508 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -65.310 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -697.401670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.401670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.211904 (E_RNA) where: Base-Base interactions energy: -491.760 where: short stacking energy: -197.938 Base-Backbone interact. energy: 1.215 local terms energy: -207.666436 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -59.639 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -681.403828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.403828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.925898 (E_RNA) where: Base-Base interactions energy: -490.531 where: short stacking energy: -192.846 Base-Backbone interact. energy: -1.508 local terms energy: -189.886538 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -628.547760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.547760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.728459 (E_RNA) where: Base-Base interactions energy: -456.404 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.411 local terms energy: -172.913746 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -794.008168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.008168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.310595 (E_RNA) where: Base-Base interactions energy: -572.601 where: short stacking energy: -228.885 Base-Backbone interact. energy: -0.852 local terms energy: -220.858079 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -66.001 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -781.950607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.950607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.361201 (E_RNA) where: Base-Base interactions energy: -557.209 where: short stacking energy: -227.034 Base-Backbone interact. energy: 0.375 local terms energy: -225.526985 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -66.622 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -740.953869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.953869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.214494 (E_RNA) where: Base-Base interactions energy: -530.276 where: short stacking energy: -218.970 Base-Backbone interact. energy: -0.340 local terms energy: -210.598986 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -59.155 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -754.009981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.009981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.416762 (E_RNA) where: Base-Base interactions energy: -527.709 where: short stacking energy: -212.571 Base-Backbone interact. energy: -0.369 local terms energy: -226.338078 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -728.677885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.677885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.193354 (E_RNA) where: Base-Base interactions energy: -518.078 where: short stacking energy: -216.548 Base-Backbone interact. energy: -0.367 local terms energy: -210.747862 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -714.978046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.978046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.339565 (E_RNA) where: Base-Base interactions energy: -495.788 where: short stacking energy: -199.897 Base-Backbone interact. energy: -1.276 local terms energy: -218.275773 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -60.379 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -699.869846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.869846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.773479 (E_RNA) where: Base-Base interactions energy: -480.721 where: short stacking energy: -191.165 Base-Backbone interact. energy: -0.278 local terms energy: -219.774712 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -686.229152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.229152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.431593 (E_RNA) where: Base-Base interactions energy: -499.788 where: short stacking energy: -196.665 Base-Backbone interact. energy: -0.790 local terms energy: -185.853252 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -678.138572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.138572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.716239 (E_RNA) where: Base-Base interactions energy: -472.549 where: short stacking energy: -189.973 Base-Backbone interact. energy: -1.297 local terms energy: -204.869945 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -634.506716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.506716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.098278 (E_RNA) where: Base-Base interactions energy: -465.482 where: short stacking energy: -183.022 Base-Backbone interact. energy: -0.708 local terms energy: -172.908023 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -53.092 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -792.791635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.791635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.119350 (E_RNA) where: Base-Base interactions energy: -556.837 where: short stacking energy: -227.307 Base-Backbone interact. energy: -1.449 local terms energy: -234.833192 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -66.769 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -753.712352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.712352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.182165 (E_RNA) where: Base-Base interactions energy: -535.051 where: short stacking energy: -207.901 Base-Backbone interact. energy: -0.991 local terms energy: -218.141137 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -61.459 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -756.015773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.015773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.678867 (E_RNA) where: Base-Base interactions energy: -540.057 where: short stacking energy: -219.013 Base-Backbone interact. energy: -0.657 local terms energy: -215.964835 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -735.983232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.983232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.208629 (E_RNA) where: Base-Base interactions energy: -532.904 where: short stacking energy: -209.256 Base-Backbone interact. energy: -0.659 local terms energy: -202.644956 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 0.225 (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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -733.328871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.328871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.725219 (E_RNA) where: Base-Base interactions energy: -519.203 where: short stacking energy: -214.289 Base-Backbone interact. energy: -0.249 local terms energy: -214.272960 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -64.312 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -702.858824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.858824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.329491 (E_RNA) where: Base-Base interactions energy: -486.987 where: short stacking energy: -203.304 Base-Backbone interact. energy: 0.156 local terms energy: -217.498596 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -56.555 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -705.497860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.497860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.485541 (E_RNA) where: Base-Base interactions energy: -500.743 where: short stacking energy: -202.447 Base-Backbone interact. energy: -0.066 local terms energy: -205.676392 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -58.734 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -707.557341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.557341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.141593 (E_RNA) where: Base-Base interactions energy: -510.930 where: short stacking energy: -207.710 Base-Backbone interact. energy: -0.176 local terms energy: -197.035642 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -667.587818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.587818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.503706 (E_RNA) where: Base-Base interactions energy: -481.576 where: short stacking energy: -186.890 Base-Backbone interact. energy: -1.929 local terms energy: -184.998884 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -651.879364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.879364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.312707 (E_RNA) where: Base-Base interactions energy: -469.835 where: short stacking energy: -183.195 Base-Backbone interact. energy: -0.090 local terms energy: -182.387786 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -765.671280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.671280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.195352 (E_RNA) where: Base-Base interactions energy: -541.030 where: short stacking energy: -226.464 Base-Backbone interact. energy: -0.208 local terms energy: -224.956660 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -776.013145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.013145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.890742 (E_RNA) where: Base-Base interactions energy: -542.346 where: short stacking energy: -215.961 Base-Backbone interact. energy: -0.619 local terms energy: -233.925826 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -64.362 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -754.893578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.893578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.386448 (E_RNA) where: Base-Base interactions energy: -527.242 where: short stacking energy: -210.834 Base-Backbone interact. energy: -0.587 local terms energy: -227.558000 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -68.894 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -725.051861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.051861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.552297 (E_RNA) where: Base-Base interactions energy: -501.780 where: short stacking energy: -198.585 Base-Backbone interact. energy: -0.583 local terms energy: -223.189010 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -729.401906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.401906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.846786 (E_RNA) where: Base-Base interactions energy: -513.640 where: short stacking energy: -218.539 Base-Backbone interact. energy: -0.053 local terms energy: -216.153819 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -64.688 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -705.022834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.022834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.893453 (E_RNA) where: Base-Base interactions energy: -499.446 where: short stacking energy: -198.946 Base-Backbone interact. energy: -0.491 local terms energy: -205.955996 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -699.016555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.016555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.837915 (E_RNA) where: Base-Base interactions energy: -500.777 where: short stacking energy: -199.662 Base-Backbone interact. energy: -1.148 local terms energy: -197.912394 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -689.619151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.619151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.933123 (E_RNA) where: Base-Base interactions energy: -496.517 where: short stacking energy: -198.278 Base-Backbone interact. energy: -0.322 local terms energy: -193.093888 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -682.879815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.879815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.620147 (E_RNA) where: Base-Base interactions energy: -493.361 where: short stacking energy: -195.666 Base-Backbone interact. energy: -0.373 local terms energy: -189.886122 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -61.897 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -637.937329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.937329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.594038 (E_RNA) where: Base-Base interactions energy: -469.712 where: short stacking energy: -180.495 Base-Backbone interact. energy: 1.659 local terms energy: -170.541685 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -771.134482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.134482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.309548 (E_RNA) where: Base-Base interactions energy: -532.115 where: short stacking energy: -212.223 Base-Backbone interact. energy: -0.170 local terms energy: -239.024575 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -766.225388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.225388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.483410 (E_RNA) where: Base-Base interactions energy: -544.834 where: short stacking energy: -224.374 Base-Backbone interact. energy: -1.276 local terms energy: -220.372730 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -751.118245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.118245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.336309 (E_RNA) where: Base-Base interactions energy: -521.853 where: short stacking energy: -220.255 Base-Backbone interact. energy: -0.827 local terms energy: -228.656573 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -67.145 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -751.297542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.297542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.750342 (E_RNA) where: Base-Base interactions energy: -530.572 where: short stacking energy: -222.640 Base-Backbone interact. energy: -0.277 local terms energy: -220.900786 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -68.103 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -725.090588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.090588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.423060 (E_RNA) where: Base-Base interactions energy: -504.507 where: short stacking energy: -205.851 Base-Backbone interact. energy: -0.178 local terms energy: -220.738125 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -703.380265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.380265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.686046 (E_RNA) where: Base-Base interactions energy: -492.971 where: short stacking energy: -181.226 Base-Backbone interact. energy: -0.262 local terms energy: -210.452818 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -679.636326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.636326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.962306 (E_RNA) where: Base-Base interactions energy: -489.570 where: short stacking energy: -192.484 Base-Backbone interact. energy: -0.241 local terms energy: -190.150539 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -696.553588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.553588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.589679 (E_RNA) where: Base-Base interactions energy: -497.753 where: short stacking energy: -200.941 Base-Backbone interact. energy: -0.758 local terms energy: -199.078057 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -688.128619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.128619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.946719 (E_RNA) where: Base-Base interactions energy: -496.746 where: short stacking energy: -201.132 Base-Backbone interact. energy: -0.012 local terms energy: -192.188708 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -648.101022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.101022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.957786 (E_RNA) where: Base-Base interactions energy: -477.319 where: short stacking energy: -196.253 Base-Backbone interact. energy: 1.495 local terms energy: -173.134044 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -784.844006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.844006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.223488 (E_RNA) where: Base-Base interactions energy: -553.278 where: short stacking energy: -231.725 Base-Backbone interact. energy: -0.781 local terms energy: -231.164519 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -62.954 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -762.617363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.617363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.182998 (E_RNA) where: Base-Base interactions energy: -523.284 where: short stacking energy: -203.360 Base-Backbone interact. energy: -0.203 local terms energy: -239.696341 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -770.990881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.990881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.371227 (E_RNA) where: Base-Base interactions energy: -546.521 where: short stacking energy: -217.616 Base-Backbone interact. energy: -0.837 local terms energy: -224.013610 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -64.835 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -753.243130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.243130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.693032 (E_RNA) where: Base-Base interactions energy: -533.632 where: short stacking energy: -225.010 Base-Backbone interact. energy: -0.533 local terms energy: -219.528231 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -67.932 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -723.312587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.312587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.064673 (E_RNA) where: Base-Base interactions energy: -505.268 where: short stacking energy: -202.127 Base-Backbone interact. energy: 0.666 local terms energy: -219.463111 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -716.257678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.257678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.539997 (E_RNA) where: Base-Base interactions energy: -506.389 where: short stacking energy: -210.993 Base-Backbone interact. energy: 0.470 local terms energy: -210.621116 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -57.572 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -708.063629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.063629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.389014 (E_RNA) where: Base-Base interactions energy: -508.163 where: short stacking energy: -200.157 Base-Backbone interact. energy: -0.559 local terms energy: -199.667277 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -681.167306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.167306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.266655 (E_RNA) where: Base-Base interactions energy: -497.994 where: short stacking energy: -196.838 Base-Backbone interact. energy: -0.397 local terms energy: -183.876199 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -56.523 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: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -671.730191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.730191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.169994 (E_RNA) where: Base-Base interactions energy: -490.308 where: short stacking energy: -189.719 Base-Backbone interact. energy: -0.191 local terms energy: -181.670467 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -665.866292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.866292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.143320 (E_RNA) where: Base-Base interactions energy: -490.560 where: short stacking energy: -195.444 Base-Backbone interact. energy: -1.171 local terms energy: -174.411904 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -771.493666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.493666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.538642 (E_RNA) where: Base-Base interactions energy: -532.939 where: short stacking energy: -218.136 Base-Backbone interact. energy: 0.903 local terms energy: -239.503495 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: 0.045 (S_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: 281 Temperature: 0.950000 Total energy: -765.067768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.067768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.521683 (E_RNA) where: Base-Base interactions energy: -535.684 where: short stacking energy: -215.848 Base-Backbone interact. energy: -0.789 local terms energy: -229.048623 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -770.925934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.925934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.527386 (E_RNA) where: Base-Base interactions energy: -552.793 where: short stacking energy: -218.715 Base-Backbone interact. energy: -0.811 local terms energy: -217.923093 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -59.938 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -764.022816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.022816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.242803 (E_RNA) where: Base-Base interactions energy: -538.741 where: short stacking energy: -215.625 Base-Backbone interact. energy: 0.398 local terms energy: -225.899251 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -63.075 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: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -713.517756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.517756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.758324 (E_RNA) where: Base-Base interactions energy: -517.468 where: short stacking energy: -201.988 Base-Backbone interact. energy: -0.409 local terms energy: -195.881748 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -707.731854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.731854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.244398 (E_RNA) where: Base-Base interactions energy: -501.502 where: short stacking energy: -201.708 Base-Backbone interact. energy: -1.192 local terms energy: -205.549841 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -691.398719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.398719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.406501 (E_RNA) where: Base-Base interactions energy: -497.915 where: short stacking energy: -194.426 Base-Backbone interact. energy: 1.086 local terms energy: -195.577943 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: 1.008 (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: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -684.575313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.575313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.229276 (E_RNA) where: Base-Base interactions energy: -493.035 where: short stacking energy: -198.305 Base-Backbone interact. energy: -0.558 local terms energy: -191.635775 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -667.745690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.745690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.364193 (E_RNA) where: Base-Base interactions energy: -474.197 where: short stacking energy: -187.406 Base-Backbone interact. energy: -0.205 local terms energy: -193.961528 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -676.184352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.184352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.407569 (E_RNA) where: Base-Base interactions energy: -470.378 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.363 local terms energy: -205.666685 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -771.928576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.928576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.299605 (E_RNA) where: Base-Base interactions energy: -545.933 where: short stacking energy: -227.171 Base-Backbone interact. energy: -0.832 local terms energy: -225.534154 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -68.339 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -765.446114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.446114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.832038 (E_RNA) where: Base-Base interactions energy: -538.327 where: short stacking energy: -207.095 Base-Backbone interact. energy: -0.297 local terms energy: -227.207144 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -764.294955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.294955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.521696 (E_RNA) where: Base-Base interactions energy: -535.804 where: short stacking energy: -227.396 Base-Backbone interact. energy: -0.162 local terms energy: -228.556020 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -70.999 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -734.774020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.774020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.983399 (E_RNA) where: Base-Base interactions energy: -521.633 where: short stacking energy: -208.682 Base-Backbone interact. energy: -0.890 local terms energy: -212.460406 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -64.662 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -720.599570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.599570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.499706 (E_RNA) where: Base-Base interactions energy: -506.875 where: short stacking energy: -200.011 Base-Backbone interact. energy: -0.605 local terms energy: -214.019036 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -60.477 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -712.692512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.692512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.973920 (E_RNA) where: Base-Base interactions energy: -507.348 where: short stacking energy: -205.870 Base-Backbone interact. energy: -0.382 local terms energy: -205.243867 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -62.931 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -702.790123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.790123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.939358 (E_RNA) where: Base-Base interactions energy: -508.330 where: short stacking energy: -203.158 Base-Backbone interact. energy: -0.231 local terms energy: -194.378065 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -57.243 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -673.271737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.271737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.117130 (E_RNA) where: Base-Base interactions energy: -490.169 where: short stacking energy: -194.673 Base-Backbone interact. energy: -0.244 local terms energy: -183.704439 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -691.088539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.088539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.698640 (E_RNA) where: Base-Base interactions energy: -506.573 where: short stacking energy: -199.285 Base-Backbone interact. energy: -0.253 local terms energy: -184.872672 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -664.331774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.331774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.068799 (E_RNA) where: Base-Base interactions energy: -483.807 where: short stacking energy: -194.047 Base-Backbone interact. energy: -1.093 local terms energy: -180.168601 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -775.222999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.222999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.535943 (E_RNA) where: Base-Base interactions energy: -549.749 where: short stacking energy: -216.113 Base-Backbone interact. energy: -0.245 local terms energy: -225.541955 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -770.737352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.737352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.887622 (E_RNA) where: Base-Base interactions energy: -546.929 where: short stacking energy: -225.220 Base-Backbone interact. energy: 1.707 local terms energy: -225.665684 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -65.638 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -743.689879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.689879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.853796 (E_RNA) where: Base-Base interactions energy: -537.820 where: short stacking energy: -209.319 Base-Backbone interact. energy: -0.770 local terms energy: -205.263882 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -735.178303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.178303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.609749 (E_RNA) where: Base-Base interactions energy: -522.471 where: short stacking energy: -210.953 Base-Backbone interact. energy: -0.712 local terms energy: -212.426125 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -731.446514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.446514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.244360 (E_RNA) where: Base-Base interactions energy: -516.593 where: short stacking energy: -203.649 Base-Backbone interact. energy: -0.429 local terms energy: -215.222739 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -60.600 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: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -721.810309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.810309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.546597 (E_RNA) where: Base-Base interactions energy: -516.415 where: short stacking energy: -205.911 Base-Backbone interact. energy: -0.014 local terms energy: -206.117883 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -57.976 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: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -684.481504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.481504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.931226 (E_RNA) where: Base-Base interactions energy: -495.523 where: short stacking energy: -196.172 Base-Backbone interact. energy: -0.951 local terms energy: -188.457106 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -686.199631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.199631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.105350 (E_RNA) where: Base-Base interactions energy: -488.346 where: short stacking energy: -203.560 Base-Backbone interact. energy: -0.213 local terms energy: -198.546520 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -663.030690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.030690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.568926 (E_RNA) where: Base-Base interactions energy: -474.512 where: short stacking energy: -190.361 Base-Backbone interact. energy: -0.621 local terms energy: -188.435272 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -655.519477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.519477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.963651 (E_RNA) where: Base-Base interactions energy: -478.015 where: short stacking energy: -195.923 Base-Backbone interact. energy: -0.495 local terms energy: -177.453832 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -57.266 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -765.619074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.619074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.193933 (E_RNA) where: Base-Base interactions energy: -538.074 where: short stacking energy: -214.026 Base-Backbone interact. energy: -0.852 local terms energy: -227.267434 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -774.997999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.997999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.124077 (E_RNA) where: Base-Base interactions energy: -543.279 where: short stacking energy: -224.986 Base-Backbone interact. energy: -1.176 local terms energy: -230.669006 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -66.431 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -756.831234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.831234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.350144 (E_RNA) where: Base-Base interactions energy: -535.251 where: short stacking energy: -213.471 Base-Backbone interact. energy: -1.209 local terms energy: -220.889286 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -61.768 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -723.456034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.456034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.687789 (E_RNA) where: Base-Base interactions energy: -529.767 where: short stacking energy: -214.269 Base-Backbone interact. energy: -0.137 local terms energy: -193.784002 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -56.614 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -720.158717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.158717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.812978 (E_RNA) where: Base-Base interactions energy: -532.161 where: short stacking energy: -222.316 Base-Backbone interact. energy: -0.776 local terms energy: -187.875549 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -715.971134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.971134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.635415 (E_RNA) where: Base-Base interactions energy: -509.085 where: short stacking energy: -208.868 Base-Backbone interact. energy: -0.530 local terms energy: -207.020151 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -690.904894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.904894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.747544 (E_RNA) where: Base-Base interactions energy: -496.519 where: short stacking energy: -202.568 Base-Backbone interact. energy: -0.273 local terms energy: -194.955698 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -57.508 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -673.599106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.599106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.225769 (E_RNA) where: Base-Base interactions energy: -486.291 where: short stacking energy: -193.682 Base-Backbone interact. energy: -0.720 local terms energy: -187.215042 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -656.857344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.857344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.229907 (E_RNA) where: Base-Base interactions energy: -480.994 where: short stacking energy: -195.925 Base-Backbone interact. energy: 1.028 local terms energy: -178.263301 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -58.959 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -656.740775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.740775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.273536 (E_RNA) where: Base-Base interactions energy: -470.903 where: short stacking energy: -190.946 Base-Backbone interact. energy: -0.487 local terms energy: -186.883187 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -776.207734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.207734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.554742 (E_RNA) where: Base-Base interactions energy: -540.289 where: short stacking energy: -222.414 Base-Backbone interact. energy: -0.444 local terms energy: -235.821811 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -63.163 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -759.374959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.374959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.791157 (E_RNA) where: Base-Base interactions energy: -536.326 where: short stacking energy: -228.624 Base-Backbone interact. energy: -0.150 local terms energy: -223.315089 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -759.031639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.031639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.244630 (E_RNA) where: Base-Base interactions energy: -532.648 where: short stacking energy: -223.181 Base-Backbone interact. energy: -0.741 local terms energy: -225.855313 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -746.149388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.149388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.568445 (E_RNA) where: Base-Base interactions energy: -530.890 where: short stacking energy: -221.494 Base-Backbone interact. energy: -0.483 local terms energy: -215.194548 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -64.126 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -723.475468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.475468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.590914 (E_RNA) where: Base-Base interactions energy: -511.619 where: short stacking energy: -218.086 Base-Backbone interact. energy: -0.825 local terms energy: -211.147234 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -59.192 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -723.088497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.088497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.564381 (E_RNA) where: Base-Base interactions energy: -508.411 where: short stacking energy: -200.340 Base-Backbone interact. energy: -0.654 local terms energy: -214.499069 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -713.184672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.184672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.498869 (E_RNA) where: Base-Base interactions energy: -519.733 where: short stacking energy: -208.758 Base-Backbone interact. energy: -0.483 local terms energy: -193.282598 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -688.143058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.143058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.228697 (E_RNA) where: Base-Base interactions energy: -480.586 where: short stacking energy: -198.203 Base-Backbone interact. energy: -0.279 local terms energy: -208.363635 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -693.438929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.438929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.884686 (E_RNA) where: Base-Base interactions energy: -489.354 where: short stacking energy: -196.530 Base-Backbone interact. energy: -0.946 local terms energy: -203.584477 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -683.401522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.401522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.702355 (E_RNA) where: Base-Base interactions energy: -483.117 where: short stacking energy: -186.230 Base-Backbone interact. energy: 0.516 local terms energy: -201.102246 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -775.273950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.273950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.335875 (E_RNA) where: Base-Base interactions energy: -551.663 where: short stacking energy: -224.721 Base-Backbone interact. energy: -0.347 local terms energy: -223.326159 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -59.107 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -747.971936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.971936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.174013 (E_RNA) where: Base-Base interactions energy: -535.295 where: short stacking energy: -212.926 Base-Backbone interact. energy: 0.915 local terms energy: -213.793444 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -756.736588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.736588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.162932 (E_RNA) where: Base-Base interactions energy: -537.162 where: short stacking energy: -211.399 Base-Backbone interact. energy: 2.287 local terms energy: -222.287317 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -726.016657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.016657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.419013 (E_RNA) where: Base-Base interactions energy: -514.107 where: short stacking energy: -208.253 Base-Backbone interact. energy: -0.192 local terms energy: -212.119928 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -61.748 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -723.759713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.759713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.985575 (E_RNA) where: Base-Base interactions energy: -514.865 where: short stacking energy: -199.989 Base-Backbone interact. energy: -0.543 local terms energy: -208.577793 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -715.271918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.271918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.721750 (E_RNA) where: Base-Base interactions energy: -503.326 where: short stacking energy: -209.788 Base-Backbone interact. energy: -0.233 local terms energy: -212.162936 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -62.943 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -695.854459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.854459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.080964 (E_RNA) where: Base-Base interactions energy: -484.657 where: short stacking energy: -204.828 Base-Backbone interact. energy: 1.208 local terms energy: -213.632350 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -63.183 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -698.082138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.082138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.642763 (E_RNA) where: Base-Base interactions energy: -488.930 where: short stacking energy: -186.940 Base-Backbone interact. energy: -0.274 local terms energy: -209.439020 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -57.689 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -682.806229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.806229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.536831 (E_RNA) where: Base-Base interactions energy: -493.071 where: short stacking energy: -201.087 Base-Backbone interact. energy: -0.478 local terms energy: -189.988641 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -672.161809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.161809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.719233 (E_RNA) where: Base-Base interactions energy: -486.741 where: short stacking energy: -184.099 Base-Backbone interact. energy: -0.638 local terms energy: -185.339661 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -57.409 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -762.684472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.684472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.984140 (E_RNA) where: Base-Base interactions energy: -533.685 where: short stacking energy: -206.476 Base-Backbone interact. energy: -0.999 local terms energy: -228.299703 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -759.913231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.913231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.208114 (E_RNA) where: Base-Base interactions energy: -541.955 where: short stacking energy: -219.836 Base-Backbone interact. energy: -0.215 local terms energy: -218.038128 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -754.578261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.578261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.119594 (E_RNA) where: Base-Base interactions energy: -525.529 where: short stacking energy: -217.098 Base-Backbone interact. energy: -0.728 local terms energy: -228.862452 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -753.638368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.638368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.815115 (E_RNA) where: Base-Base interactions energy: -532.136 where: short stacking energy: -211.485 Base-Backbone interact. energy: -0.146 local terms energy: -221.533492 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -729.544184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.544184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.282611 (E_RNA) where: Base-Base interactions energy: -515.906 where: short stacking energy: -216.802 Base-Backbone interact. energy: -1.223 local terms energy: -213.152746 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -702.539404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.539404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.926094 (E_RNA) where: Base-Base interactions energy: -505.560 where: short stacking energy: -205.043 Base-Backbone interact. energy: -0.755 local terms energy: -196.611161 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -704.180962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.180962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.774814 (E_RNA) where: Base-Base interactions energy: -508.850 where: short stacking energy: -205.406 Base-Backbone interact. energy: -1.398 local terms energy: -194.526891 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -690.426112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.426112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.645115 (E_RNA) where: Base-Base interactions energy: -501.244 where: short stacking energy: -197.952 Base-Backbone interact. energy: -0.288 local terms energy: -189.112719 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -670.619297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.619297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.016244 (E_RNA) where: Base-Base interactions energy: -477.034 where: short stacking energy: -181.487 Base-Backbone interact. energy: -2.021 local terms energy: -191.961860 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -679.633975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.633975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.462560 (E_RNA) where: Base-Base interactions energy: -477.462 where: short stacking energy: -185.355 Base-Backbone interact. energy: -2.073 local terms energy: -200.927411 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -773.810896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.810896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.054837 (E_RNA) where: Base-Base interactions energy: -548.781 where: short stacking energy: -229.747 Base-Backbone interact. energy: -2.139 local terms energy: -223.134933 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -64.774 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -758.998906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.998906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.716946 (E_RNA) where: Base-Base interactions energy: -531.829 where: short stacking energy: -215.610 Base-Backbone interact. energy: -0.956 local terms energy: -226.932238 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -765.633499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.633499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.051547 (E_RNA) where: Base-Base interactions energy: -536.720 where: short stacking energy: -229.392 Base-Backbone interact. energy: -0.642 local terms energy: -228.689870 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -68.699 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -753.924265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.924265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.173827 (E_RNA) where: Base-Base interactions energy: -534.438 where: short stacking energy: -206.021 Base-Backbone interact. energy: -0.219 local terms energy: -219.517035 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -731.947332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.947332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.526952 (E_RNA) where: Base-Base interactions energy: -498.546 where: short stacking energy: -200.208 Base-Backbone interact. energy: -0.949 local terms energy: -233.031925 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -64.359 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -709.107576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.107576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.803159 (E_RNA) where: Base-Base interactions energy: -503.985 where: short stacking energy: -209.007 Base-Backbone interact. energy: 0.628 local terms energy: -206.445649 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -708.160577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.160577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.698465 (E_RNA) where: Base-Base interactions energy: -504.737 where: short stacking energy: -213.042 Base-Backbone interact. energy: -0.018 local terms energy: -203.943450 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -687.254498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.254498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.922777 (E_RNA) where: Base-Base interactions energy: -487.092 where: short stacking energy: -191.134 Base-Backbone interact. energy: -0.403 local terms energy: -200.427698 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -671.627808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.627808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.075487 (E_RNA) where: Base-Base interactions energy: -490.211 where: short stacking energy: -194.475 Base-Backbone interact. energy: -0.122 local terms energy: -181.742596 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -56.833 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -669.312823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.312823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.013046 (E_RNA) where: Base-Base interactions energy: -478.017 where: short stacking energy: -197.993 Base-Backbone interact. energy: -0.802 local terms energy: -191.193942 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -55.356 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -781.410082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.410082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.430317 (E_RNA) where: Base-Base interactions energy: -558.123 where: short stacking energy: -217.397 Base-Backbone interact. energy: -0.532 local terms energy: -222.775795 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -764.035504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.035504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.740625 (E_RNA) where: Base-Base interactions energy: -535.574 where: short stacking energy: -219.653 Base-Backbone interact. energy: -2.246 local terms energy: -226.920700 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -60.812 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -764.009172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.009172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.261495 (E_RNA) where: Base-Base interactions energy: -541.893 where: short stacking energy: -221.589 Base-Backbone interact. energy: -1.930 local terms energy: -220.438392 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -760.190963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.190963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.464705 (E_RNA) where: Base-Base interactions energy: -536.126 where: short stacking energy: -217.006 Base-Backbone interact. energy: -0.331 local terms energy: -224.007623 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -63.278 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -730.164796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.164796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.129996 (E_RNA) where: Base-Base interactions energy: -509.261 where: short stacking energy: -205.959 Base-Backbone interact. energy: -0.843 local terms energy: -221.026058 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -715.659350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.659350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.288510 (E_RNA) where: Base-Base interactions energy: -505.689 where: short stacking energy: -200.878 Base-Backbone interact. energy: -0.330 local terms energy: -210.270004 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -688.601404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.601404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.222035 (E_RNA) where: Base-Base interactions energy: -490.395 where: short stacking energy: -194.785 Base-Backbone interact. energy: -1.144 local terms energy: -197.682919 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -695.409364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.409364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.884694 (E_RNA) where: Base-Base interactions energy: -508.097 where: short stacking energy: -200.159 Base-Backbone interact. energy: -1.072 local terms energy: -186.715504 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -671.456695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.456695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.717828 (E_RNA) where: Base-Base interactions energy: -483.361 where: short stacking energy: -181.953 Base-Backbone interact. energy: -0.371 local terms energy: -187.986086 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -665.912095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.912095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.115631 (E_RNA) where: Base-Base interactions energy: -476.460 where: short stacking energy: -189.537 Base-Backbone interact. energy: -1.084 local terms energy: -189.571817 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -56.830 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: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -787.307027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.307027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.648371 (E_RNA) where: Base-Base interactions energy: -549.517 where: short stacking energy: -228.954 Base-Backbone interact. energy: -0.050 local terms energy: -238.081471 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -72.429 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -777.522660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.522660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.813072 (E_RNA) where: Base-Base interactions energy: -559.032 where: short stacking energy: -216.754 Base-Backbone interact. energy: -2.440 local terms energy: -216.341154 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -61.380 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -767.219492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.219492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.765333 (E_RNA) where: Base-Base interactions energy: -545.813 where: short stacking energy: -223.834 Base-Backbone interact. energy: 0.437 local terms energy: -222.388700 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -63.585 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -751.783480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.783480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.324610 (E_RNA) where: Base-Base interactions energy: -525.588 where: short stacking energy: -223.889 Base-Backbone interact. energy: -0.894 local terms energy: -225.842867 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -725.658979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.658979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.404637 (E_RNA) where: Base-Base interactions energy: -520.137 where: short stacking energy: -209.043 Base-Backbone interact. energy: -1.341 local terms energy: -204.926835 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -705.386035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.386035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.136461 (E_RNA) where: Base-Base interactions energy: -506.222 where: short stacking energy: -198.353 Base-Backbone interact. energy: 0.974 local terms energy: -200.888313 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -61.034 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -695.687887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.687887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.344220 (E_RNA) where: Base-Base interactions energy: -505.190 where: short stacking energy: -200.614 Base-Backbone interact. energy: 0.413 local terms energy: -191.566999 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -52.922 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: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -694.718665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.718665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.284956 (E_RNA) where: Base-Base interactions energy: -499.396 where: short stacking energy: -208.778 Base-Backbone interact. energy: -0.167 local terms energy: -195.721890 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -667.152043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.152043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.048137 (E_RNA) where: Base-Base interactions energy: -480.157 where: short stacking energy: -188.604 Base-Backbone interact. energy: -0.234 local terms energy: -187.656934 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -654.199264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.199264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.882843 (E_RNA) where: Base-Base interactions energy: -470.066 where: short stacking energy: -179.531 Base-Backbone interact. energy: -1.594 local terms energy: -183.222366 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -54.262 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -783.007906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.007906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.460232 (E_RNA) where: Base-Base interactions energy: -562.339 where: short stacking energy: -236.430 Base-Backbone interact. energy: -1.279 local terms energy: -219.841376 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -780.035003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.035003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.563152 (E_RNA) where: Base-Base interactions energy: -561.692 where: short stacking energy: -232.572 Base-Backbone interact. energy: -1.403 local terms energy: -217.468590 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -763.342181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.342181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.931994 (E_RNA) where: Base-Base interactions energy: -544.316 where: short stacking energy: -211.875 Base-Backbone interact. energy: -0.870 local terms energy: -218.745795 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -723.853374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.853374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.367819 (E_RNA) where: Base-Base interactions energy: -511.211 where: short stacking energy: -199.798 Base-Backbone interact. energy: -0.367 local terms energy: -212.790550 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -745.466117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.466117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.861010 (E_RNA) where: Base-Base interactions energy: -527.821 where: short stacking energy: -220.076 Base-Backbone interact. energy: -0.492 local terms energy: -217.547653 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -64.332 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -711.664913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.664913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.998904 (E_RNA) where: Base-Base interactions energy: -496.768 where: short stacking energy: -200.603 Base-Backbone interact. energy: -0.624 local terms energy: -214.606834 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -695.120837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.120837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.862339 (E_RNA) where: Base-Base interactions energy: -498.969 where: short stacking energy: -213.736 Base-Backbone interact. energy: 0.557 local terms energy: -197.450705 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -683.162602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.162602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.791419 (E_RNA) where: Base-Base interactions energy: -487.413 where: short stacking energy: -207.120 Base-Backbone interact. energy: -1.335 local terms energy: -195.042590 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -64.439 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -685.007333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.007333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.964065 (E_RNA) where: Base-Base interactions energy: -486.202 where: short stacking energy: -195.148 Base-Backbone interact. energy: -0.426 local terms energy: -199.335781 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -652.856663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.856663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.330413 (E_RNA) where: Base-Base interactions energy: -483.772 where: short stacking energy: -191.985 Base-Backbone interact. energy: 3.141 local terms energy: -172.699224 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -799.519185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.519185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.923028 (E_RNA) where: Base-Base interactions energy: -570.516 where: short stacking energy: -232.447 Base-Backbone interact. energy: -1.613 local terms energy: -227.793956 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -65.315 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -780.207667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.207667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.978353 (E_RNA) where: Base-Base interactions energy: -550.382 where: short stacking energy: -222.768 Base-Backbone interact. energy: -0.150 local terms energy: -230.446559 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -62.853 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -770.722903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.722903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.087713 (E_RNA) where: Base-Base interactions energy: -546.161 where: short stacking energy: -229.373 Base-Backbone interact. energy: -0.249 local terms energy: -224.678028 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -66.998 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -739.262923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.262923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.530341 (E_RNA) where: Base-Base interactions energy: -524.668 where: short stacking energy: -218.333 Base-Backbone interact. energy: -0.305 local terms energy: -214.557005 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -742.086366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.086366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.876225 (E_RNA) where: Base-Base interactions energy: -508.860 where: short stacking energy: -219.137 Base-Backbone interact. energy: -0.815 local terms energy: -233.200911 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -63.553 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -693.697930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.697930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.236976 (E_RNA) where: Base-Base interactions energy: -494.413 where: short stacking energy: -196.034 Base-Backbone interact. energy: -0.419 local terms energy: -199.405125 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -57.717 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -695.134262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.134262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.601498 (E_RNA) where: Base-Base interactions energy: -494.693 where: short stacking energy: -195.092 Base-Backbone interact. energy: -0.043 local terms energy: -200.865673 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -693.303744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.303744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.247202 (E_RNA) where: Base-Base interactions energy: -498.632 where: short stacking energy: -201.783 Base-Backbone interact. energy: -0.294 local terms energy: -195.320785 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -59.603 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -674.531544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.531544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.142917 (E_RNA) where: Base-Base interactions energy: -484.409 where: short stacking energy: -195.707 Base-Backbone interact. energy: -0.401 local terms energy: -190.332843 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -667.515995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.515995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.490358 (E_RNA) where: Base-Base interactions energy: -487.615 where: short stacking energy: -188.356 Base-Backbone interact. energy: 0.080 local terms energy: -180.954619 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -782.064685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.064685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.284852 (E_RNA) where: Base-Base interactions energy: -548.591 where: short stacking energy: -225.844 Base-Backbone interact. energy: -0.297 local terms energy: -233.397765 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -69.069 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: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -771.578174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.578174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.865053 (E_RNA) where: Base-Base interactions energy: -529.652 where: short stacking energy: -224.637 Base-Backbone interact. energy: 0.490 local terms energy: -242.703419 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -67.150 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -764.904534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.904534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.048943 (E_RNA) where: Base-Base interactions energy: -549.658 where: short stacking energy: -221.394 Base-Backbone interact. energy: 0.549 local terms energy: -215.939700 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -745.632324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.632324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.266171 (E_RNA) where: Base-Base interactions energy: -527.651 where: short stacking energy: -216.263 Base-Backbone interact. energy: -1.817 local terms energy: -216.797973 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -723.578962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.578962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.699250 (E_RNA) where: Base-Base interactions energy: -518.631 where: short stacking energy: -213.061 Base-Backbone interact. energy: -1.340 local terms energy: -204.728146 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -717.723218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.723218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.023490 (E_RNA) where: Base-Base interactions energy: -516.767 where: short stacking energy: -204.800 Base-Backbone interact. energy: -0.135 local terms energy: -201.121551 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -708.966274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.966274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.244878 (E_RNA) where: Base-Base interactions energy: -506.512 where: short stacking energy: -209.820 Base-Backbone interact. energy: -0.389 local terms energy: -202.343595 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -64.327 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -685.462920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.462920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.317285 (E_RNA) where: Base-Base interactions energy: -486.278 where: short stacking energy: -191.730 Base-Backbone interact. energy: 0.991 local terms energy: -201.029839 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -666.060303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.060303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.799239 (E_RNA) where: Base-Base interactions energy: -477.101 where: short stacking energy: -194.464 Base-Backbone interact. energy: -0.230 local terms energy: -189.468342 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -55.036 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -666.672020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.672020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.365896 (E_RNA) where: Base-Base interactions energy: -488.568 where: short stacking energy: -188.822 Base-Backbone interact. energy: -0.306 local terms energy: -178.490996 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -794.019324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.019324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.141682 (E_RNA) where: Base-Base interactions energy: -555.013 where: short stacking energy: -234.175 Base-Backbone interact. energy: -0.196 local terms energy: -238.932225 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -754.293927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.293927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.449516 (E_RNA) where: Base-Base interactions energy: -527.476 where: short stacking energy: -208.480 Base-Backbone interact. energy: -0.319 local terms energy: -226.654731 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -767.136764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.136764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.567976 (E_RNA) where: Base-Base interactions energy: -530.004 where: short stacking energy: -218.771 Base-Backbone interact. energy: -0.838 local terms energy: -236.725923 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -736.278205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.278205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.995287 (E_RNA) where: Base-Base interactions energy: -536.290 where: short stacking energy: -205.680 Base-Backbone interact. energy: -0.303 local terms energy: -200.402905 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -735.164958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.164958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.588515 (E_RNA) where: Base-Base interactions energy: -521.827 where: short stacking energy: -225.517 Base-Backbone interact. energy: -0.047 local terms energy: -213.714624 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -63.268 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -703.039769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.039769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.963882 (E_RNA) where: Base-Base interactions energy: -501.223 where: short stacking energy: -214.530 Base-Backbone interact. energy: -1.356 local terms energy: -201.384061 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -692.013107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.013107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.335223 (E_RNA) where: Base-Base interactions energy: -501.954 where: short stacking energy: -190.915 Base-Backbone interact. energy: -0.745 local terms energy: -189.636269 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -688.772037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.772037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.187209 (E_RNA) where: Base-Base interactions energy: -509.994 where: short stacking energy: -207.750 Base-Backbone interact. energy: -0.094 local terms energy: -179.099714 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -681.942863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.942863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.608830 (E_RNA) where: Base-Base interactions energy: -482.894 where: short stacking energy: -194.807 Base-Backbone interact. energy: -1.359 local terms energy: -198.355346 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -676.442177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.442177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.779627 (E_RNA) where: Base-Base interactions energy: -480.313 where: short stacking energy: -191.055 Base-Backbone interact. energy: 0.462 local terms energy: -196.928312 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -788.421127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.421127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.498399 (E_RNA) where: Base-Base interactions energy: -560.930 where: short stacking energy: -229.769 Base-Backbone interact. energy: -0.259 local terms energy: -227.309776 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -61.677 Dist. restrs. and SS energy: 0.077 (S_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: -754.929620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.929620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.209441 (E_RNA) where: Base-Base interactions energy: -534.632 where: short stacking energy: -215.833 Base-Backbone interact. energy: -0.150 local terms energy: -220.427202 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -65.203 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -764.890392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.890392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.057559 (E_RNA) where: Base-Base interactions energy: -545.699 where: short stacking energy: -221.348 Base-Backbone interact. energy: -0.642 local terms energy: -218.716426 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 0.167 (S_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: 295 Temperature: 1.050000 Total energy: -735.689681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.689681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.300131 (E_RNA) where: Base-Base interactions energy: -516.682 where: short stacking energy: -202.454 Base-Backbone interact. energy: -0.505 local terms energy: -219.113574 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -719.134057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.134057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.123249 (E_RNA) where: Base-Base interactions energy: -521.452 where: short stacking energy: -211.455 Base-Backbone interact. energy: 4.355 local terms energy: -203.026490 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -63.843 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -730.803469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.803469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.512086 (E_RNA) where: Base-Base interactions energy: -526.104 where: short stacking energy: -218.705 Base-Backbone interact. energy: -0.861 local terms energy: -204.546877 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -68.366 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -714.772967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.772967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.802429 (E_RNA) where: Base-Base interactions energy: -509.946 where: short stacking energy: -212.666 Base-Backbone interact. energy: -0.851 local terms energy: -205.005472 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -682.084918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.084918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.914294 (E_RNA) where: Base-Base interactions energy: -482.900 where: short stacking energy: -185.496 Base-Backbone interact. energy: -0.090 local terms energy: -199.924797 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -58.706 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -685.008127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.008127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.230972 (E_RNA) where: Base-Base interactions energy: -495.978 where: short stacking energy: -202.656 Base-Backbone interact. energy: -1.054 local terms energy: -188.199567 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -62.430 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -670.106053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.106053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.455368 (E_RNA) where: Base-Base interactions energy: -477.139 where: short stacking energy: -188.639 Base-Backbone interact. energy: -1.143 local terms energy: -193.173456 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -791.549774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.549774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.832533 (E_RNA) where: Base-Base interactions energy: -559.173 where: short stacking energy: -231.635 Base-Backbone interact. energy: 0.296 local terms energy: -232.955788 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -771.840080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.840080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.187685 (E_RNA) where: Base-Base interactions energy: -536.368 where: short stacking energy: -224.542 Base-Backbone interact. energy: -0.260 local terms energy: -235.559445 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -764.058028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.058028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.643259 (E_RNA) where: Base-Base interactions energy: -537.861 where: short stacking energy: -220.467 Base-Backbone interact. energy: -0.119 local terms energy: -226.662781 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -60.946 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -733.679527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.679527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.981565 (E_RNA) where: Base-Base interactions energy: -510.740 where: short stacking energy: -214.182 Base-Backbone interact. energy: -2.006 local terms energy: -221.235305 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -726.728869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.728869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.303743 (E_RNA) where: Base-Base interactions energy: -511.140 where: short stacking energy: -214.310 Base-Backbone interact. energy: -0.697 local terms energy: -215.466610 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -58.902 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -734.316717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.316717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.761899 (E_RNA) where: Base-Base interactions energy: -528.648 where: short stacking energy: -212.550 Base-Backbone interact. energy: -0.377 local terms energy: -205.736766 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -60.380 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -695.855966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.855966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.332879 (E_RNA) where: Base-Base interactions energy: -503.356 where: short stacking energy: -200.386 Base-Backbone interact. energy: -0.429 local terms energy: -192.548329 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -662.927627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.927627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.403402 (E_RNA) where: Base-Base interactions energy: -484.217 where: short stacking energy: -208.164 Base-Backbone interact. energy: -0.112 local terms energy: -179.074140 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -54.815 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -685.598412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.598412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.125286 (E_RNA) where: Base-Base interactions energy: -479.933 where: short stacking energy: -185.359 Base-Backbone interact. energy: -0.158 local terms energy: -206.033645 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -661.020858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.020858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.915824 (E_RNA) where: Base-Base interactions energy: -473.543 where: short stacking energy: -180.538 Base-Backbone interact. energy: -0.570 local terms energy: -187.802865 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -775.909557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.909557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.136696 (E_RNA) where: Base-Base interactions energy: -543.162 where: short stacking energy: -227.605 Base-Backbone interact. energy: -0.405 local terms energy: -232.569576 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -67.789 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -775.064301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.064301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.416952 (E_RNA) where: Base-Base interactions energy: -542.988 where: short stacking energy: -227.012 Base-Backbone interact. energy: -0.120 local terms energy: -232.308657 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -68.066 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -744.061923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.061923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.433973 (E_RNA) where: Base-Base interactions energy: -515.665 where: short stacking energy: -200.691 Base-Backbone interact. energy: -0.790 local terms energy: -227.979011 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -60.007 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -743.246517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.246517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.912160 (E_RNA) where: Base-Base interactions energy: -529.325 where: short stacking energy: -221.003 Base-Backbone interact. energy: -0.009 local terms energy: -214.578114 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -72.367 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -734.518081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.518081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.456419 (E_RNA) where: Base-Base interactions energy: -523.886 where: short stacking energy: -225.520 Base-Backbone interact. energy: -0.012 local terms energy: -211.558639 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -715.148447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.148447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.773489 (E_RNA) where: Base-Base interactions energy: -509.403 where: short stacking energy: -207.378 Base-Backbone interact. energy: -0.760 local terms energy: -205.610808 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -64.671 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -692.462071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.462071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.733182 (E_RNA) where: Base-Base interactions energy: -485.641 where: short stacking energy: -190.003 Base-Backbone interact. energy: -1.158 local terms energy: -205.935078 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -670.525802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.525802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.541642 (E_RNA) where: Base-Base interactions energy: -476.442 where: short stacking energy: -182.239 Base-Backbone interact. energy: -0.069 local terms energy: -195.030593 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -54.204 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -682.794767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.794767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.012785 (E_RNA) where: Base-Base interactions energy: -481.720 where: short stacking energy: -190.069 Base-Backbone interact. energy: -0.292 local terms energy: -202.000206 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -58.310 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: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -662.527969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.527969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.164712 (E_RNA) where: Base-Base interactions energy: -472.970 where: short stacking energy: -191.119 Base-Backbone interact. energy: -0.084 local terms energy: -190.110907 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -788.977122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.977122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.245389 (E_RNA) where: Base-Base interactions energy: -558.290 where: short stacking energy: -225.070 Base-Backbone interact. energy: -0.545 local terms energy: -230.410239 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -65.810 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -755.303703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.303703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.834403 (E_RNA) where: Base-Base interactions energy: -535.681 where: short stacking energy: -219.970 Base-Backbone interact. energy: -0.091 local terms energy: -220.062214 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -757.583089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.583089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.381677 (E_RNA) where: Base-Base interactions energy: -535.060 where: short stacking energy: -216.127 Base-Backbone interact. energy: -0.266 local terms energy: -223.055919 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -61.069 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -729.328439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.328439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.089605 (E_RNA) where: Base-Base interactions energy: -510.102 where: short stacking energy: -202.196 Base-Backbone interact. energy: -0.288 local terms energy: -219.698745 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -728.697791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.697791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.240765 (E_RNA) where: Base-Base interactions energy: -526.813 where: short stacking energy: -206.641 Base-Backbone interact. energy: 0.303 local terms energy: -202.731633 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -717.972165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.972165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.388232 (E_RNA) where: Base-Base interactions energy: -518.827 where: short stacking energy: -200.037 Base-Backbone interact. energy: -0.346 local terms energy: -199.215419 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -699.354840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.354840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.929759 (E_RNA) where: Base-Base interactions energy: -493.096 where: short stacking energy: -197.700 Base-Backbone interact. energy: -0.272 local terms energy: -206.562013 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -672.727959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.727959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.234354 (E_RNA) where: Base-Base interactions energy: -482.353 where: short stacking energy: -187.393 Base-Backbone interact. energy: -0.346 local terms energy: -190.535053 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -685.204513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.204513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.558802 (E_RNA) where: Base-Base interactions energy: -498.304 where: short stacking energy: -191.207 Base-Backbone interact. energy: -0.456 local terms energy: -186.798880 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -55.529 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -647.157166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.157166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.525183 (E_RNA) where: Base-Base interactions energy: -470.842 where: short stacking energy: -183.644 Base-Backbone interact. energy: -0.976 local terms energy: -175.707148 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -793.222836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.222836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.720183 (E_RNA) where: Base-Base interactions energy: -551.425 where: short stacking energy: -235.313 Base-Backbone interact. energy: -0.519 local terms energy: -241.775660 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -66.308 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -762.586968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.586968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.132061 (E_RNA) where: Base-Base interactions energy: -540.219 where: short stacking energy: -219.074 Base-Backbone interact. energy: -1.095 local terms energy: -221.817988 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -757.157760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.157760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.415037 (E_RNA) where: Base-Base interactions energy: -531.162 where: short stacking energy: -208.142 Base-Backbone interact. energy: -0.295 local terms energy: -225.958814 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -734.392819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.392819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.699549 (E_RNA) where: Base-Base interactions energy: -528.886 where: short stacking energy: -207.885 Base-Backbone interact. energy: -0.430 local terms energy: -205.383502 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -723.444595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.444595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.021227 (E_RNA) where: Base-Base interactions energy: -518.164 where: short stacking energy: -216.460 Base-Backbone interact. energy: -0.308 local terms energy: -205.549853 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -729.179069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.179069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.560116 (E_RNA) where: Base-Base interactions energy: -519.072 where: short stacking energy: -205.181 Base-Backbone interact. energy: -0.078 local terms energy: -210.410754 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -701.440962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.440962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.779343 (E_RNA) where: Base-Base interactions energy: -499.760 where: short stacking energy: -203.110 Base-Backbone interact. energy: -0.015 local terms energy: -202.004119 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -702.536552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.536552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.176045 (E_RNA) where: Base-Base interactions energy: -482.493 where: short stacking energy: -187.307 Base-Backbone interact. energy: -2.835 local terms energy: -217.848830 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -670.831678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.831678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.609721 (E_RNA) where: Base-Base interactions energy: -465.316 where: short stacking energy: -180.114 Base-Backbone interact. energy: -0.583 local terms energy: -205.710771 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -656.809043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.809043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.095904 (E_RNA) where: Base-Base interactions energy: -473.580 where: short stacking energy: -184.793 Base-Backbone interact. energy: -0.549 local terms energy: -182.966496 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -803.816168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.816168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.098946 (E_RNA) where: Base-Base interactions energy: -555.366 where: short stacking energy: -228.808 Base-Backbone interact. energy: -0.163 local terms energy: -248.570562 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -73.938 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -770.718782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.718782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.998416 (E_RNA) where: Base-Base interactions energy: -534.047 where: short stacking energy: -222.243 Base-Backbone interact. energy: -0.607 local terms energy: -236.344737 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -743.736665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.736665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.561710 (E_RNA) where: Base-Base interactions energy: -515.006 where: short stacking energy: -213.375 Base-Backbone interact. energy: -0.581 local terms energy: -228.975357 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -738.146750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.146750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.488739 (E_RNA) where: Base-Base interactions energy: -528.927 where: short stacking energy: -210.744 Base-Backbone interact. energy: -0.256 local terms energy: -209.305971 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -735.724861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.724861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.469044 (E_RNA) where: Base-Base interactions energy: -516.651 where: short stacking energy: -209.976 Base-Backbone interact. energy: -0.390 local terms energy: -219.427789 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -66.349 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -708.099216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.099216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.735482 (E_RNA) where: Base-Base interactions energy: -495.884 where: short stacking energy: -201.355 Base-Backbone interact. energy: -0.813 local terms energy: -212.038858 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -686.926665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.926665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.772085 (E_RNA) where: Base-Base interactions energy: -483.618 where: short stacking energy: -190.431 Base-Backbone interact. energy: -0.472 local terms energy: -203.681444 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -677.133876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.133876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.907050 (E_RNA) where: Base-Base interactions energy: -503.717 where: short stacking energy: -207.556 Base-Backbone interact. energy: 0.410 local terms energy: -174.600658 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -62.437 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -667.367691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.367691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.200377 (E_RNA) where: Base-Base interactions energy: -477.459 where: short stacking energy: -198.871 Base-Backbone interact. energy: -2.096 local terms energy: -188.646299 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -655.136971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.136971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.001360 (E_RNA) where: Base-Base interactions energy: -478.313 where: short stacking energy: -187.312 Base-Backbone interact. energy: -0.182 local terms energy: -177.506632 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.982 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: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -788.549258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.549258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.885150 (E_RNA) where: Base-Base interactions energy: -556.900 where: short stacking energy: -238.995 Base-Backbone interact. energy: -0.375 local terms energy: -231.609717 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -69.814 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -763.615942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.615942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.452200 (E_RNA) where: Base-Base interactions energy: -548.660 where: short stacking energy: -229.576 Base-Backbone interact. energy: -1.151 local terms energy: -214.641349 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -62.064 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: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -760.198503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.198503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.520080 (E_RNA) where: Base-Base interactions energy: -541.083 where: short stacking energy: -229.371 Base-Backbone interact. energy: -1.537 local terms energy: -217.899279 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -69.073 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -737.008297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.008297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.347951 (E_RNA) where: Base-Base interactions energy: -523.053 where: short stacking energy: -202.826 Base-Backbone interact. energy: -0.259 local terms energy: -214.035962 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -733.633731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.633731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.257276 (E_RNA) where: Base-Base interactions energy: -514.466 where: short stacking energy: -211.627 Base-Backbone interact. energy: -0.586 local terms energy: -219.205033 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -62.824 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -717.740864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.740864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.220392 (E_RNA) where: Base-Base interactions energy: -510.517 where: short stacking energy: -200.417 Base-Backbone interact. energy: -0.398 local terms energy: -207.305055 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -61.919 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -716.276559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.276559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.587802 (E_RNA) where: Base-Base interactions energy: -503.525 where: short stacking energy: -199.933 Base-Backbone interact. energy: 0.368 local terms energy: -213.430950 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -666.420397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.420397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.191237 (E_RNA) where: Base-Base interactions energy: -477.707 where: short stacking energy: -184.147 Base-Backbone interact. energy: -0.123 local terms energy: -189.360639 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -679.177122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.177122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.593597 (E_RNA) where: Base-Base interactions energy: -475.670 where: short stacking energy: -191.455 Base-Backbone interact. energy: -0.190 local terms energy: -204.733292 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -63.024 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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -665.968471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.968471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.372764 (E_RNA) where: Base-Base interactions energy: -475.233 where: short stacking energy: -187.076 Base-Backbone interact. energy: -0.723 local terms energy: -193.417519 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -49.810 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -790.599740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.599740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.864745 (E_RNA) where: Base-Base interactions energy: -556.748 where: short stacking energy: -237.448 Base-Backbone interact. energy: -1.442 local terms energy: -232.675154 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -760.784332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.784332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.196360 (E_RNA) where: Base-Base interactions energy: -543.842 where: short stacking energy: -218.851 Base-Backbone interact. energy: -0.850 local terms energy: -216.504181 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -758.594416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.594416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.842988 (E_RNA) where: Base-Base interactions energy: -532.970 where: short stacking energy: -222.489 Base-Backbone interact. energy: -0.963 local terms energy: -224.910265 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -737.556321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.556321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.963938 (E_RNA) where: Base-Base interactions energy: -512.944 where: short stacking energy: -200.026 Base-Backbone interact. energy: -0.103 local terms energy: -224.917599 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -719.620992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.620992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.869115 (E_RNA) where: Base-Base interactions energy: -509.341 where: short stacking energy: -202.245 Base-Backbone interact. energy: 0.899 local terms energy: -211.426381 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -719.398406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.398406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.062467 (E_RNA) where: Base-Base interactions energy: -520.438 where: short stacking energy: -199.866 Base-Backbone interact. energy: -0.668 local terms energy: -198.956171 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -67.312 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -700.815986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.815986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.893234 (E_RNA) where: Base-Base interactions energy: -501.814 where: short stacking energy: -200.183 Base-Backbone interact. energy: -0.527 local terms energy: -198.551650 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -708.798656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.798656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.669772 (E_RNA) where: Base-Base interactions energy: -500.389 where: short stacking energy: -204.347 Base-Backbone interact. energy: -0.590 local terms energy: -208.690272 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -57.882 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -679.137625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.137625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.600080 (E_RNA) where: Base-Base interactions energy: -490.325 where: short stacking energy: -208.080 Base-Backbone interact. energy: -0.595 local terms energy: -188.680792 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -653.528372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.528372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.141540 (E_RNA) where: Base-Base interactions energy: -462.221 where: short stacking energy: -180.561 Base-Backbone interact. energy: 0.191 local terms energy: -192.111429 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -781.873593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.873593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.158687 (E_RNA) where: Base-Base interactions energy: -552.997 where: short stacking energy: -226.623 Base-Backbone interact. energy: -0.007 local terms energy: -229.155250 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -67.632 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -783.757059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.757059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.357223 (E_RNA) where: Base-Base interactions energy: -552.389 where: short stacking energy: -229.270 Base-Backbone interact. energy: -3.103 local terms energy: -228.865536 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -746.607757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.607757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.985099 (E_RNA) where: Base-Base interactions energy: -524.607 where: short stacking energy: -211.721 Base-Backbone interact. energy: -1.243 local terms energy: -221.135025 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -740.281349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.281349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.865058 (E_RNA) where: Base-Base interactions energy: -525.426 where: short stacking energy: -218.310 Base-Backbone interact. energy: -0.734 local terms energy: -214.704840 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -66.293 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -730.039288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.039288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.792313 (E_RNA) where: Base-Base interactions energy: -516.671 where: short stacking energy: -222.203 Base-Backbone interact. energy: -0.548 local terms energy: -213.572745 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -62.870 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -704.236815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.236815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.770302 (E_RNA) where: Base-Base interactions energy: -506.567 where: short stacking energy: -200.854 Base-Backbone interact. energy: -0.467 local terms energy: -197.736257 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -58.293 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -718.826933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.826933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.244233 (E_RNA) where: Base-Base interactions energy: -509.094 where: short stacking energy: -204.924 Base-Backbone interact. energy: -0.440 local terms energy: -209.709579 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -62.735 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -681.670182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.670182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.817966 (E_RNA) where: Base-Base interactions energy: -483.285 where: short stacking energy: -197.155 Base-Backbone interact. energy: 0.396 local terms energy: -199.929482 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -58.080 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -684.587336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.587336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.700197 (E_RNA) where: Base-Base interactions energy: -492.648 where: short stacking energy: -188.942 Base-Backbone interact. energy: -1.038 local terms energy: -191.014308 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -668.585132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.585132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.084556 (E_RNA) where: Base-Base interactions energy: -485.301 where: short stacking energy: -186.324 Base-Backbone interact. energy: -0.656 local terms energy: -183.128223 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -791.951200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.951200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.382745 (E_RNA) where: Base-Base interactions energy: -554.253 where: short stacking energy: -238.996 Base-Backbone interact. energy: -0.058 local terms energy: -238.072455 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -763.671045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.671045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.968267 (E_RNA) where: Base-Base interactions energy: -534.744 where: short stacking energy: -225.953 Base-Backbone interact. energy: -0.063 local terms energy: -229.160711 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -66.764 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -758.456256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.456256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.899092 (E_RNA) where: Base-Base interactions energy: -532.349 where: short stacking energy: -209.963 Base-Backbone interact. energy: -0.384 local terms energy: -226.165785 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -742.002831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.002831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.273109 (E_RNA) where: Base-Base interactions energy: -526.244 where: short stacking energy: -211.265 Base-Backbone interact. energy: 2.747 local terms energy: -218.775462 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -717.149620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.149620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.591363 (E_RNA) where: Base-Base interactions energy: -509.077 where: short stacking energy: -207.855 Base-Backbone interact. energy: -0.017 local terms energy: -208.497738 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -59.814 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -718.038029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.038029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.844281 (E_RNA) where: Base-Base interactions energy: -501.722 where: short stacking energy: -201.341 Base-Backbone interact. energy: -0.679 local terms energy: -216.443910 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -699.376910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.376910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.764378 (E_RNA) where: Base-Base interactions energy: -487.670 where: short stacking energy: -195.489 Base-Backbone interact. energy: -0.092 local terms energy: -212.001945 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -689.388243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.388243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.404382 (E_RNA) where: Base-Base interactions energy: -495.758 where: short stacking energy: -202.658 Base-Backbone interact. energy: 2.373 local terms energy: -197.018990 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -53.944 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -680.206527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.206527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.485547 (E_RNA) where: Base-Base interactions energy: -501.421 where: short stacking energy: -204.605 Base-Backbone interact. energy: -0.213 local terms energy: -178.851633 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -666.813296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.813296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.308048 (E_RNA) where: Base-Base interactions energy: -473.944 where: short stacking energy: -190.898 Base-Backbone interact. energy: -0.063 local terms energy: -193.301473 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -797.877752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.877752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.100551 (E_RNA) where: Base-Base interactions energy: -558.848 where: short stacking energy: -233.232 Base-Backbone interact. energy: -0.082 local terms energy: -239.170576 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -767.978141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.978141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.119206 (E_RNA) where: Base-Base interactions energy: -548.850 where: short stacking energy: -223.773 Base-Backbone interact. energy: -0.523 local terms energy: -218.745699 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -754.251813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.251813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.441406 (E_RNA) where: Base-Base interactions energy: -541.537 where: short stacking energy: -224.542 Base-Backbone interact. energy: -0.014 local terms energy: -212.890924 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -66.191 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -737.425065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.425065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.233257 (E_RNA) where: Base-Base interactions energy: -520.731 where: short stacking energy: -218.280 Base-Backbone interact. energy: -0.665 local terms energy: -216.837000 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -67.086 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -722.890729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.890729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.210464 (E_RNA) where: Base-Base interactions energy: -508.599 where: short stacking energy: -210.019 Base-Backbone interact. energy: -0.706 local terms energy: -213.905793 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -729.143089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.143089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.745796 (E_RNA) where: Base-Base interactions energy: -516.533 where: short stacking energy: -213.533 Base-Backbone interact. energy: -0.147 local terms energy: -213.065175 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -63.387 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -692.952649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.952649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.195426 (E_RNA) where: Base-Base interactions energy: -494.390 where: short stacking energy: -203.446 Base-Backbone interact. energy: -0.151 local terms energy: -198.654294 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -60.722 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -692.580745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.580745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.289843 (E_RNA) where: Base-Base interactions energy: -493.634 where: short stacking energy: -201.999 Base-Backbone interact. energy: 0.094 local terms energy: -199.749513 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -691.783795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.783795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.111438 (E_RNA) where: Base-Base interactions energy: -500.246 where: short stacking energy: -197.180 Base-Backbone interact. energy: -0.062 local terms energy: -191.803544 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -666.141049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.141049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.483054 (E_RNA) where: Base-Base interactions energy: -486.659 where: short stacking energy: -190.098 Base-Backbone interact. energy: -0.709 local terms energy: -179.115203 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -55.969 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -782.290849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.290849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.685786 (E_RNA) where: Base-Base interactions energy: -553.817 where: short stacking energy: -225.439 Base-Backbone interact. energy: 0.056 local terms energy: -228.925478 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -763.399757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.399757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.597686 (E_RNA) where: Base-Base interactions energy: -546.603 where: short stacking energy: -225.854 Base-Backbone interact. energy: -0.184 local terms energy: -216.810466 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -772.477125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.477125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.916126 (E_RNA) where: Base-Base interactions energy: -543.121 where: short stacking energy: -231.408 Base-Backbone interact. energy: -0.279 local terms energy: -229.516802 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -66.351 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -729.819322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.819322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.962961 (E_RNA) where: Base-Base interactions energy: -515.096 where: short stacking energy: -207.660 Base-Backbone interact. energy: -0.630 local terms energy: -214.237019 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -732.183893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.183893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.724423 (E_RNA) where: Base-Base interactions energy: -524.328 where: short stacking energy: -218.575 Base-Backbone interact. energy: -1.410 local terms energy: -206.987156 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -64.081 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -701.619542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.619542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.928231 (E_RNA) where: Base-Base interactions energy: -493.434 where: short stacking energy: -194.131 Base-Backbone interact. energy: -1.250 local terms energy: -207.243434 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -701.941950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.941950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.120745 (E_RNA) where: Base-Base interactions energy: -500.629 where: short stacking energy: -202.979 Base-Backbone interact. energy: 0.824 local terms energy: -202.315557 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -64.893 Dist. restrs. and SS energy: 0.179 (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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -683.140085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.140085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.812304 (E_RNA) where: Base-Base interactions energy: -478.467 where: short stacking energy: -185.017 Base-Backbone interact. energy: 0.847 local terms energy: -206.191858 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -661.921954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.921954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.246981 (E_RNA) where: Base-Base interactions energy: -473.981 where: short stacking energy: -194.068 Base-Backbone interact. energy: -0.255 local terms energy: -189.011003 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -671.822792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.822792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.746303 (E_RNA) where: Base-Base interactions energy: -477.964 where: short stacking energy: -187.172 Base-Backbone interact. energy: -0.876 local terms energy: -193.906272 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -58.250 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -789.017996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.017996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.499330 (E_RNA) where: Base-Base interactions energy: -559.549 where: short stacking energy: -232.076 Base-Backbone interact. energy: -1.254 local terms energy: -228.696593 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -72.344 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -755.585707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.585707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.003826 (E_RNA) where: Base-Base interactions energy: -535.988 where: short stacking energy: -219.704 Base-Backbone interact. energy: 1.686 local terms energy: -221.701880 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -60.836 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -764.561222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.561222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.910524 (E_RNA) where: Base-Base interactions energy: -547.105 where: short stacking energy: -232.036 Base-Backbone interact. energy: 0.370 local terms energy: -218.175169 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -66.775 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -757.817752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.817752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.428596 (E_RNA) where: Base-Base interactions energy: -532.935 where: short stacking energy: -217.687 Base-Backbone interact. energy: -0.099 local terms energy: -225.394304 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -724.283456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.283456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.846798 (E_RNA) where: Base-Base interactions energy: -508.418 where: short stacking energy: -201.724 Base-Backbone interact. energy: 0.083 local terms energy: -216.511512 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -694.668160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.668160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.617049 (E_RNA) where: Base-Base interactions energy: -489.447 where: short stacking energy: -197.162 Base-Backbone interact. energy: 0.317 local terms energy: -206.486741 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -722.159133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.159133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.370589 (E_RNA) where: Base-Base interactions energy: -524.896 where: short stacking energy: -220.404 Base-Backbone interact. energy: -0.917 local terms energy: -197.557176 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -57.801 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -678.744964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.744964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.025117 (E_RNA) where: Base-Base interactions energy: -491.181 where: short stacking energy: -195.471 Base-Backbone interact. energy: -3.241 local terms energy: -184.603368 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -55.066 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -684.488249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.488249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.576807 (E_RNA) where: Base-Base interactions energy: -487.022 where: short stacking energy: -194.463 Base-Backbone interact. energy: -0.153 local terms energy: -198.401957 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -649.523254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.523254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.614700 (E_RNA) where: Base-Base interactions energy: -456.856 where: short stacking energy: -182.793 Base-Backbone interact. energy: -0.081 local terms energy: -194.677985 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -56.265 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: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -793.609866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.609866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.889892 (E_RNA) where: Base-Base interactions energy: -552.607 where: short stacking energy: -219.390 Base-Backbone interact. energy: -0.393 local terms energy: -240.889455 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -69.569 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -751.942137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.942137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.393450 (E_RNA) where: Base-Base interactions energy: -533.543 where: short stacking energy: -217.426 Base-Backbone interact. energy: -1.260 local terms energy: -217.590768 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -762.557079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.557079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.289898 (E_RNA) where: Base-Base interactions energy: -534.444 where: short stacking energy: -219.684 Base-Backbone interact. energy: -0.911 local terms energy: -227.934852 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -64.046 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -740.438471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.438471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.781672 (E_RNA) where: Base-Base interactions energy: -525.457 where: short stacking energy: -202.969 Base-Backbone interact. energy: -0.137 local terms energy: -215.187604 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -62.991 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -720.575001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.575001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.964052 (E_RNA) where: Base-Base interactions energy: -513.079 where: short stacking energy: -202.978 Base-Backbone interact. energy: -0.172 local terms energy: -207.713166 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -704.260841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.260841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.799307 (E_RNA) where: Base-Base interactions energy: -508.858 where: short stacking energy: -200.009 Base-Backbone interact. energy: -0.982 local terms energy: -194.959863 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -61.155 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -708.643515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.643515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.428518 (E_RNA) where: Base-Base interactions energy: -491.428 where: short stacking energy: -196.516 Base-Backbone interact. energy: -0.213 local terms energy: -217.787571 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -684.855619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.855619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.441061 (E_RNA) where: Base-Base interactions energy: -489.244 where: short stacking energy: -194.820 Base-Backbone interact. energy: 0.292 local terms energy: -196.489149 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -682.501920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.501920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.870959 (E_RNA) where: Base-Base interactions energy: -498.070 where: short stacking energy: -202.680 Base-Backbone interact. energy: -1.612 local terms energy: -183.188543 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -661.366023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.366023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.079665 (E_RNA) where: Base-Base interactions energy: -481.331 where: short stacking energy: -179.276 Base-Backbone interact. energy: -0.556 local terms energy: -180.192473 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -777.719771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.719771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.989344 (E_RNA) where: Base-Base interactions energy: -545.828 where: short stacking energy: -214.073 Base-Backbone interact. energy: -2.137 local terms energy: -230.024014 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -64.443 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -770.324001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.324001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.538805 (E_RNA) where: Base-Base interactions energy: -540.087 where: short stacking energy: -225.914 Base-Backbone interact. energy: -0.317 local terms energy: -230.135115 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -65.939 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -768.867771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.867771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.225107 (E_RNA) where: Base-Base interactions energy: -541.048 where: short stacking energy: -227.492 Base-Backbone interact. energy: 2.500 local terms energy: -230.676600 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -746.147432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.147432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.645026 (E_RNA) where: Base-Base interactions energy: -533.847 where: short stacking energy: -219.700 Base-Backbone interact. energy: -0.643 local terms energy: -212.155136 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -728.054425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.054425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.485390 (E_RNA) where: Base-Base interactions energy: -517.806 where: short stacking energy: -210.609 Base-Backbone interact. energy: -0.247 local terms energy: -210.432052 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -719.890741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.890741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.501620 (E_RNA) where: Base-Base interactions energy: -511.956 where: short stacking energy: -209.286 Base-Backbone interact. energy: -1.383 local terms energy: -207.162621 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -59.421 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -707.996530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.996530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.742756 (E_RNA) where: Base-Base interactions energy: -496.478 where: short stacking energy: -201.293 Base-Backbone interact. energy: 1.125 local terms energy: -213.389452 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -700.486020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.486020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.498581 (E_RNA) where: Base-Base interactions energy: -495.690 where: short stacking energy: -203.728 Base-Backbone interact. energy: -0.614 local terms energy: -205.194741 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -58.634 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -680.207171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.207171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.006015 (E_RNA) where: Base-Base interactions energy: -493.156 where: short stacking energy: -197.114 Base-Backbone interact. energy: 0.084 local terms energy: -187.933860 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -655.948688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.948688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.965400 (E_RNA) where: Base-Base interactions energy: -476.712 where: short stacking energy: -191.872 Base-Backbone interact. energy: -1.705 local terms energy: -178.548518 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -795.526127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.526127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.685414 (E_RNA) where: Base-Base interactions energy: -576.193 where: short stacking energy: -230.670 Base-Backbone interact. energy: -0.309 local terms energy: -219.183871 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -767.163377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.163377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.351602 (E_RNA) where: Base-Base interactions energy: -545.086 where: short stacking energy: -216.993 Base-Backbone interact. energy: -0.013 local terms energy: -222.252634 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -755.937662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.937662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.729322 (E_RNA) where: Base-Base interactions energy: -547.089 where: short stacking energy: -232.231 Base-Backbone interact. energy: -0.565 local terms energy: -209.075020 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -739.350461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.350461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.817855 (E_RNA) where: Base-Base interactions energy: -526.156 where: short stacking energy: -216.562 Base-Backbone interact. energy: -0.654 local terms energy: -213.008367 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -719.324234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.324234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.617202 (E_RNA) where: Base-Base interactions energy: -508.572 where: short stacking energy: -200.757 Base-Backbone interact. energy: -0.310 local terms energy: -210.735667 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -720.960561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.960561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.674629 (E_RNA) where: Base-Base interactions energy: -523.376 where: short stacking energy: -206.939 Base-Backbone interact. energy: -0.159 local terms energy: -198.139818 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -699.810930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.810930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.082491 (E_RNA) where: Base-Base interactions energy: -493.414 where: short stacking energy: -203.833 Base-Backbone interact. energy: -0.043 local terms energy: -206.624932 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -66.254 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -683.585723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.585723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.549014 (E_RNA) where: Base-Base interactions energy: -494.187 where: short stacking energy: -197.880 Base-Backbone interact. energy: -0.830 local terms energy: -189.532222 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 0.963 (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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -683.422241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.422241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.023586 (E_RNA) where: Base-Base interactions energy: -481.525 where: short stacking energy: -192.548 Base-Backbone interact. energy: -0.275 local terms energy: -202.223453 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -61.070 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -667.562980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.562980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.719891 (E_RNA) where: Base-Base interactions energy: -469.963 where: short stacking energy: -180.044 Base-Backbone interact. energy: 0.820 local terms energy: -199.577023 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.918 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: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -799.171075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.171075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.752171 (E_RNA) where: Base-Base interactions energy: -566.000 where: short stacking energy: -229.627 Base-Backbone interact. energy: -0.338 local terms energy: -233.413363 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -767.539789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.539789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.888194 (E_RNA) where: Base-Base interactions energy: -537.929 where: short stacking energy: -225.926 Base-Backbone interact. energy: -0.152 local terms energy: -229.807064 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -67.463 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -768.741983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.741983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.073507 (E_RNA) where: Base-Base interactions energy: -543.033 where: short stacking energy: -211.196 Base-Backbone interact. energy: -1.605 local terms energy: -224.435041 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -745.283608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.283608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.642224 (E_RNA) where: Base-Base interactions energy: -527.913 where: short stacking energy: -216.403 Base-Backbone interact. energy: -1.363 local terms energy: -216.367128 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -62.831 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -732.088199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.088199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.175340 (E_RNA) where: Base-Base interactions energy: -523.641 where: short stacking energy: -212.274 Base-Backbone interact. energy: -0.155 local terms energy: -208.379004 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -717.873229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.873229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.126776 (E_RNA) where: Base-Base interactions energy: -514.845 where: short stacking energy: -209.114 Base-Backbone interact. energy: -0.785 local terms energy: -202.496804 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -63.561 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -704.226818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.226818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.944713 (E_RNA) where: Base-Base interactions energy: -501.036 where: short stacking energy: -195.545 Base-Backbone interact. energy: -0.396 local terms energy: -203.512786 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -682.580131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.580131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.195594 (E_RNA) where: Base-Base interactions energy: -505.432 where: short stacking energy: -201.741 Base-Backbone interact. energy: -0.627 local terms energy: -177.136669 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -696.177199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.177199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.740072 (E_RNA) where: Base-Base interactions energy: -502.571 where: short stacking energy: -199.664 Base-Backbone interact. energy: -2.145 local terms energy: -192.024080 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -668.862979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.862979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.264718 (E_RNA) where: Base-Base interactions energy: -477.754 where: short stacking energy: -185.373 Base-Backbone interact. energy: -0.418 local terms energy: -191.092624 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -786.112438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.112438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.191809 (E_RNA) where: Base-Base interactions energy: -558.119 where: short stacking energy: -226.540 Base-Backbone interact. energy: -0.119 local terms energy: -227.953583 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -62.618 Dist. restrs. and SS energy: 0.079 (S_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: 312 Temperature: 0.950000 Total energy: -775.839412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.839412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.017053 (E_RNA) where: Base-Base interactions energy: -542.993 where: short stacking energy: -225.109 Base-Backbone interact. energy: -1.019 local terms energy: -232.005326 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -61.737 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -765.545963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.545963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.927780 (E_RNA) where: Base-Base interactions energy: -541.836 where: short stacking energy: -222.557 Base-Backbone interact. energy: -0.006 local terms energy: -224.085955 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -63.943 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -748.421877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.421877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.800301 (E_RNA) where: Base-Base interactions energy: -524.879 where: short stacking energy: -222.323 Base-Backbone interact. energy: -1.993 local terms energy: -222.928700 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -64.245 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: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -722.219074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.219074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.444753 (E_RNA) where: Base-Base interactions energy: -514.565 where: short stacking energy: -207.723 Base-Backbone interact. energy: -0.164 local terms energy: -207.715699 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -60.740 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -712.578997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.578997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.528585 (E_RNA) where: Base-Base interactions energy: -509.581 where: short stacking energy: -198.745 Base-Backbone interact. energy: 0.721 local terms energy: -204.668978 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -688.995589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.995589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.297732 (E_RNA) where: Base-Base interactions energy: -487.421 where: short stacking energy: -202.190 Base-Backbone interact. energy: -1.399 local terms energy: -200.478386 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -694.505007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.505007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.225948 (E_RNA) where: Base-Base interactions energy: -498.360 where: short stacking energy: -203.709 Base-Backbone interact. energy: 1.371 local terms energy: -198.237036 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -682.124507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.124507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.338422 (E_RNA) where: Base-Base interactions energy: -489.076 where: short stacking energy: -187.333 Base-Backbone interact. energy: -0.927 local terms energy: -192.335066 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -657.261490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.261490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.263378 (E_RNA) where: Base-Base interactions energy: -473.935 where: short stacking energy: -184.572 Base-Backbone interact. energy: 0.026 local terms energy: -184.354412 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -780.106750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.106750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.398954 (E_RNA) where: Base-Base interactions energy: -546.210 where: short stacking energy: -230.210 Base-Backbone interact. energy: -0.469 local terms energy: -233.719384 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -67.635 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -763.474502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.474502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.585225 (E_RNA) where: Base-Base interactions energy: -543.638 where: short stacking energy: -219.480 Base-Backbone interact. energy: -0.416 local terms energy: -219.531784 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -64.371 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -768.758648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.758648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.036733 (E_RNA) where: Base-Base interactions energy: -551.743 where: short stacking energy: -222.470 Base-Backbone interact. energy: -0.152 local terms energy: -217.141380 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -752.550553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.550553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.846851 (E_RNA) where: Base-Base interactions energy: -530.538 where: short stacking energy: -216.661 Base-Backbone interact. energy: -0.597 local terms energy: -221.712092 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -69.098 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -734.944570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.944570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.778106 (E_RNA) where: Base-Base interactions energy: -522.217 where: short stacking energy: -206.513 Base-Backbone interact. energy: -0.157 local terms energy: -213.403920 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -707.327929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.327929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.478728 (E_RNA) where: Base-Base interactions energy: -508.691 where: short stacking energy: -203.661 Base-Backbone interact. energy: -0.400 local terms energy: -198.387734 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -714.881799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.881799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.657879 (E_RNA) where: Base-Base interactions energy: -510.246 where: short stacking energy: -213.486 Base-Backbone interact. energy: -0.316 local terms energy: -205.095825 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -710.993528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.993528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.329715 (E_RNA) where: Base-Base interactions energy: -518.282 where: short stacking energy: -206.299 Base-Backbone interact. energy: 0.619 local terms energy: -193.666361 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -665.421877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.421877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.811000 (E_RNA) where: Base-Base interactions energy: -477.448 where: short stacking energy: -186.305 Base-Backbone interact. energy: -0.306 local terms energy: -188.057525 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -58.970 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -672.974622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.974622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.318355 (E_RNA) where: Base-Base interactions energy: -501.323 where: short stacking energy: -199.098 Base-Backbone interact. energy: -0.633 local terms energy: -171.362871 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -786.305715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.305715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.550665 (E_RNA) where: Base-Base interactions energy: -555.699 where: short stacking energy: -230.030 Base-Backbone interact. energy: -0.357 local terms energy: -230.494821 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -70.322 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -780.846875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.846875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.943047 (E_RNA) where: Base-Base interactions energy: -546.074 where: short stacking energy: -228.484 Base-Backbone interact. energy: -0.678 local terms energy: -234.190553 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -761.071601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.071601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.687221 (E_RNA) where: Base-Base interactions energy: -537.918 where: short stacking energy: -220.894 Base-Backbone interact. energy: 0.231 local terms energy: -224.000647 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -61.689 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -750.578262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.578262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.354176 (E_RNA) where: Base-Base interactions energy: -527.450 where: short stacking energy: -225.444 Base-Backbone interact. energy: -0.275 local terms energy: -223.629173 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -64.589 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -735.867543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.867543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.834781 (E_RNA) where: Base-Base interactions energy: -526.827 where: short stacking energy: -223.879 Base-Backbone interact. energy: -0.130 local terms energy: -209.877442 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -65.342 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -725.192016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.192016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.808124 (E_RNA) where: Base-Base interactions energy: -508.471 where: short stacking energy: -209.268 Base-Backbone interact. energy: 0.382 local terms energy: -217.719371 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -62.406 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -704.671433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.671433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.748302 (E_RNA) where: Base-Base interactions energy: -501.415 where: short stacking energy: -204.479 Base-Backbone interact. energy: 0.341 local terms energy: -203.673783 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -694.215940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.215940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.125948 (E_RNA) where: Base-Base interactions energy: -487.336 where: short stacking energy: -203.208 Base-Backbone interact. energy: -0.248 local terms energy: -207.542093 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -672.133364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.133364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.252514 (E_RNA) where: Base-Base interactions energy: -497.981 where: short stacking energy: -191.356 Base-Backbone interact. energy: -0.287 local terms energy: -174.984494 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -645.403801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.403801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.401319 (E_RNA) where: Base-Base interactions energy: -468.139 where: short stacking energy: -188.575 Base-Backbone interact. energy: -2.006 local terms energy: -176.256896 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -774.913146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.913146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.268435 (E_RNA) where: Base-Base interactions energy: -539.081 where: short stacking energy: -225.675 Base-Backbone interact. energy: -0.671 local terms energy: -235.516748 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -761.127452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.127452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.591921 (E_RNA) where: Base-Base interactions energy: -538.119 where: short stacking energy: -224.665 Base-Backbone interact. energy: -1.000 local terms energy: -222.472335 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -69.128 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -751.018812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.018812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.299621 (E_RNA) where: Base-Base interactions energy: -536.887 where: short stacking energy: -230.460 Base-Backbone interact. energy: -0.313 local terms energy: -214.100329 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -744.780597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.780597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.101647 (E_RNA) where: Base-Base interactions energy: -532.975 where: short stacking energy: -217.899 Base-Backbone interact. energy: -0.347 local terms energy: -211.779402 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -737.357178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.357178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.861748 (E_RNA) where: Base-Base interactions energy: -525.396 where: short stacking energy: -212.386 Base-Backbone interact. energy: 0.120 local terms energy: -212.586155 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -64.036 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -703.966211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.966211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.208133 (E_RNA) where: Base-Base interactions energy: -493.459 where: short stacking energy: -194.496 Base-Backbone interact. energy: -0.069 local terms energy: -210.680063 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -57.099 Dist. restrs. and SS energy: 0.242 (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: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -707.196572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.196572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.307331 (E_RNA) where: Base-Base interactions energy: -509.176 where: short stacking energy: -205.168 Base-Backbone interact. energy: -0.115 local terms energy: -199.016070 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -58.581 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -690.449272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.449272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.879340 (E_RNA) where: Base-Base interactions energy: -484.714 where: short stacking energy: -186.924 Base-Backbone interact. energy: -0.073 local terms energy: -206.092588 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -684.132003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.132003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.817367 (E_RNA) where: Base-Base interactions energy: -489.967 where: short stacking energy: -194.955 Base-Backbone interact. energy: -2.220 local terms energy: -192.630566 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -670.941505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.941505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.617616 (E_RNA) where: Base-Base interactions energy: -478.808 where: short stacking energy: -184.227 Base-Backbone interact. energy: 0.057 local terms energy: -192.866085 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -56.686 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -790.486652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.486652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.948563 (E_RNA) where: Base-Base interactions energy: -548.306 where: short stacking energy: -230.982 Base-Backbone interact. energy: -0.782 local terms energy: -241.861061 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -781.894199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.894199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.056453 (E_RNA) where: Base-Base interactions energy: -549.190 where: short stacking energy: -230.156 Base-Backbone interact. energy: -0.103 local terms energy: -232.763296 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -68.539 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -739.967106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.967106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.364498 (E_RNA) where: Base-Base interactions energy: -532.659 where: short stacking energy: -222.391 Base-Backbone interact. energy: -0.836 local terms energy: -206.869510 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -745.610374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.610374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.167797 (E_RNA) where: Base-Base interactions energy: -537.604 where: short stacking energy: -222.883 Base-Backbone interact. energy: 2.258 local terms energy: -210.821953 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -60.843 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -725.982008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.982008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.325633 (E_RNA) where: Base-Base interactions energy: -509.299 where: short stacking energy: -209.372 Base-Backbone interact. energy: -0.127 local terms energy: -216.899664 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -66.078 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -722.260246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.260246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.531075 (E_RNA) where: Base-Base interactions energy: -507.073 where: short stacking energy: -211.974 Base-Backbone interact. energy: -0.700 local terms energy: -214.758470 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -700.685431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.685431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.178651 (E_RNA) where: Base-Base interactions energy: -487.565 where: short stacking energy: -189.767 Base-Backbone interact. energy: 1.130 local terms energy: -214.743918 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -681.592571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.592571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.579708 (E_RNA) where: Base-Base interactions energy: -485.951 where: short stacking energy: -188.129 Base-Backbone interact. energy: -0.184 local terms energy: -196.445331 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -56.945 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -664.886773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.886773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.498470 (E_RNA) where: Base-Base interactions energy: -466.017 where: short stacking energy: -184.945 Base-Backbone interact. energy: -0.357 local terms energy: -200.124426 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -684.534916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.534916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.430437 (E_RNA) where: Base-Base interactions energy: -488.373 where: short stacking energy: -190.880 Base-Backbone interact. energy: 0.216 local terms energy: -197.273489 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -775.552287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.552287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.824549 (E_RNA) where: Base-Base interactions energy: -553.286 where: short stacking energy: -234.169 Base-Backbone interact. energy: -0.219 local terms energy: -222.319793 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -65.935 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -764.208578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.208578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.382134 (E_RNA) where: Base-Base interactions energy: -535.303 where: short stacking energy: -228.787 Base-Backbone interact. energy: -1.662 local terms energy: -228.417497 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -68.507 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -757.737611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.737611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.201728 (E_RNA) where: Base-Base interactions energy: -535.067 where: short stacking energy: -226.062 Base-Backbone interact. energy: -0.724 local terms energy: -222.410341 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -744.588160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.588160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.111743 (E_RNA) where: Base-Base interactions energy: -529.948 where: short stacking energy: -219.354 Base-Backbone interact. energy: -0.069 local terms energy: -215.094933 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -716.077823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.077823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.893394 (E_RNA) where: Base-Base interactions energy: -514.347 where: short stacking energy: -205.690 Base-Backbone interact. energy: 0.622 local terms energy: -203.167957 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -713.371760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.371760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.749929 (E_RNA) where: Base-Base interactions energy: -500.404 where: short stacking energy: -195.014 Base-Backbone interact. energy: 0.331 local terms energy: -213.676483 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -62.712 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -700.118546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.118546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.467991 (E_RNA) where: Base-Base interactions energy: -499.389 where: short stacking energy: -197.644 Base-Backbone interact. energy: -0.221 local terms energy: -200.858719 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -53.514 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -685.934752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.934752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.260935 (E_RNA) where: Base-Base interactions energy: -484.312 where: short stacking energy: -196.312 Base-Backbone interact. energy: -0.073 local terms energy: -202.876794 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -62.132 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -662.980791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.980791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.771438 (E_RNA) where: Base-Base interactions energy: -481.382 where: short stacking energy: -191.576 Base-Backbone interact. energy: -0.284 local terms energy: -182.105767 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -657.805931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.805931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.433079 (E_RNA) where: Base-Base interactions energy: -472.655 where: short stacking energy: -180.588 Base-Backbone interact. energy: -0.421 local terms energy: -185.357185 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -786.979027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.979027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.124529 (E_RNA) where: Base-Base interactions energy: -548.697 where: short stacking energy: -218.568 Base-Backbone interact. energy: -1.042 local terms energy: -237.385053 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -64.523 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -757.366556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.366556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.485218 (E_RNA) where: Base-Base interactions energy: -534.879 where: short stacking energy: -223.674 Base-Backbone interact. energy: 1.266 local terms energy: -223.872195 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -60.416 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -764.044085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.044085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.304939 (E_RNA) where: Base-Base interactions energy: -552.458 where: short stacking energy: -220.448 Base-Backbone interact. energy: -0.253 local terms energy: -211.593717 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -740.406527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.406527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.693963 (E_RNA) where: Base-Base interactions energy: -519.180 where: short stacking energy: -209.540 Base-Backbone interact. energy: -0.085 local terms energy: -221.429437 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -59.823 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -724.800716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.800716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.184332 (E_RNA) where: Base-Base interactions energy: -509.651 where: short stacking energy: -204.851 Base-Backbone interact. energy: -0.031 local terms energy: -215.502255 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -710.365829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.365829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.720115 (E_RNA) where: Base-Base interactions energy: -512.685 where: short stacking energy: -211.266 Base-Backbone interact. energy: -0.782 local terms energy: -197.253550 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -60.135 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -696.461200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.461200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.944595 (E_RNA) where: Base-Base interactions energy: -491.581 where: short stacking energy: -195.352 Base-Backbone interact. energy: -0.302 local terms energy: -205.061408 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -693.928199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.928199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.471170 (E_RNA) where: Base-Base interactions energy: -495.629 where: short stacking energy: -194.219 Base-Backbone interact. energy: 0.495 local terms energy: -199.337342 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -671.012093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.012093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.487115 (E_RNA) where: Base-Base interactions energy: -482.285 where: short stacking energy: -184.037 Base-Backbone interact. energy: -1.107 local terms energy: -188.095015 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -669.989781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.989781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.629156 (E_RNA) where: Base-Base interactions energy: -471.535 where: short stacking energy: -194.372 Base-Backbone interact. energy: -0.111 local terms energy: -198.983154 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -787.841095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.841095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.099963 (E_RNA) where: Base-Base interactions energy: -552.464 where: short stacking energy: -228.996 Base-Backbone interact. energy: -0.152 local terms energy: -235.483999 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -784.870825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.870825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.050186 (E_RNA) where: Base-Base interactions energy: -549.817 where: short stacking energy: -222.470 Base-Backbone interact. energy: -0.695 local terms energy: -234.538395 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: 0.179 (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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -753.527610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.527610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.050721 (E_RNA) where: Base-Base interactions energy: -530.685 where: short stacking energy: -216.524 Base-Backbone interact. energy: -0.085 local terms energy: -223.280591 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -66.900 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -744.168265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.168265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.386111 (E_RNA) where: Base-Base interactions energy: -530.395 where: short stacking energy: -219.635 Base-Backbone interact. energy: -0.014 local terms energy: -213.976546 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -724.028562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.028562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.447994 (E_RNA) where: Base-Base interactions energy: -510.492 where: short stacking energy: -197.337 Base-Backbone interact. energy: -0.919 local terms energy: -213.036208 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -55.985 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -719.081762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.081762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.971463 (E_RNA) where: Base-Base interactions energy: -511.001 where: short stacking energy: -204.695 Base-Backbone interact. energy: 1.616 local terms energy: -210.586178 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -708.857293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.857293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.437811 (E_RNA) where: Base-Base interactions energy: -504.309 where: short stacking energy: -198.661 Base-Backbone interact. energy: -0.390 local terms energy: -204.738620 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -679.245328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.245328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.017733 (E_RNA) where: Base-Base interactions energy: -490.408 where: short stacking energy: -196.289 Base-Backbone interact. energy: -0.078 local terms energy: -189.531398 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -55.049 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -689.540290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.540290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.560003 (E_RNA) where: Base-Base interactions energy: -495.365 where: short stacking energy: -191.511 Base-Backbone interact. energy: -1.154 local terms energy: -194.040754 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -651.120423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.120423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.652049 (E_RNA) where: Base-Base interactions energy: -481.159 where: short stacking energy: -187.921 Base-Backbone interact. energy: -1.060 local terms energy: -169.433494 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -787.791645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.791645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.344531 (E_RNA) where: Base-Base interactions energy: -550.666 where: short stacking energy: -226.521 Base-Backbone interact. energy: -0.120 local terms energy: -237.559099 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -776.175927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.175927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.413860 (E_RNA) where: Base-Base interactions energy: -545.868 where: short stacking energy: -216.467 Base-Backbone interact. energy: -0.995 local terms energy: -229.551104 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -758.959468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.959468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.139902 (E_RNA) where: Base-Base interactions energy: -538.511 where: short stacking energy: -214.662 Base-Backbone interact. energy: 0.733 local terms energy: -221.362686 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -60.434 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -754.766301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.766301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.916365 (E_RNA) where: Base-Base interactions energy: -533.350 where: short stacking energy: -221.912 Base-Backbone interact. energy: -0.248 local terms energy: -221.317408 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -65.786 Dist. restrs. and SS energy: 0.150 (S_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: 320 Temperature: 1.100000 Total energy: -738.566355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.566355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.968759 (E_RNA) where: Base-Base interactions energy: -522.075 where: short stacking energy: -210.798 Base-Backbone interact. energy: 1.178 local terms energy: -218.072104 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -58.715 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -710.028757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.028757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.741105 (E_RNA) where: Base-Base interactions energy: -496.845 where: short stacking energy: -189.015 Base-Backbone interact. energy: -0.222 local terms energy: -213.674915 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -690.683305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.683305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.023008 (E_RNA) where: Base-Base interactions energy: -511.448 where: short stacking energy: -207.273 Base-Backbone interact. energy: 0.925 local terms energy: -180.499559 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -679.376576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.376576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.063235 (E_RNA) where: Base-Base interactions energy: -478.364 where: short stacking energy: -197.094 Base-Backbone interact. energy: -0.829 local terms energy: -200.870000 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -676.287121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.287121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.033501 (E_RNA) where: Base-Base interactions energy: -488.669 where: short stacking energy: -190.269 Base-Backbone interact. energy: -0.171 local terms energy: -188.193968 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -645.056834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.056834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.725320 (E_RNA) where: Base-Base interactions energy: -461.379 where: short stacking energy: -182.871 Base-Backbone interact. energy: -0.514 local terms energy: -183.831759 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -798.361168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.361168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.927324 (E_RNA) where: Base-Base interactions energy: -560.355 where: short stacking energy: -246.810 Base-Backbone interact. energy: -0.467 local terms energy: -238.105129 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -71.623 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -786.812197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.812197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.160124 (E_RNA) where: Base-Base interactions energy: -564.332 where: short stacking energy: -234.018 Base-Backbone interact. energy: -0.180 local terms energy: -222.647959 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -65.150 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -743.160962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.160962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.482718 (E_RNA) where: Base-Base interactions energy: -523.649 where: short stacking energy: -211.246 Base-Backbone interact. energy: -0.330 local terms energy: -219.503364 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -765.113900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.113900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.007272 (E_RNA) where: Base-Base interactions energy: -543.342 where: short stacking energy: -231.665 Base-Backbone interact. energy: -0.010 local terms energy: -222.655292 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -67.011 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -725.691015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.691015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.272903 (E_RNA) where: Base-Base interactions energy: -518.748 where: short stacking energy: -216.920 Base-Backbone interact. energy: -0.435 local terms energy: -207.090005 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -711.757383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.757383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.043937 (E_RNA) where: Base-Base interactions energy: -509.352 where: short stacking energy: -211.032 Base-Backbone interact. energy: 0.350 local terms energy: -203.042065 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -708.470762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.470762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.830682 (E_RNA) where: Base-Base interactions energy: -504.132 where: short stacking energy: -208.765 Base-Backbone interact. energy: -0.835 local terms energy: -203.863388 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -686.491748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.491748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.486747 (E_RNA) where: Base-Base interactions energy: -490.415 where: short stacking energy: -189.940 Base-Backbone interact. energy: -0.497 local terms energy: -196.574270 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -59.711 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: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -694.025764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.025764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.258469 (E_RNA) where: Base-Base interactions energy: -501.147 where: short stacking energy: -189.541 Base-Backbone interact. energy: -0.200 local terms energy: -192.910676 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -63.315 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: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -655.316781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.316781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.412725 (E_RNA) where: Base-Base interactions energy: -473.482 where: short stacking energy: -185.114 Base-Backbone interact. energy: 0.122 local terms energy: -183.052586 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -778.376771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.376771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.629264 (E_RNA) where: Base-Base interactions energy: -548.822 where: short stacking energy: -226.268 Base-Backbone interact. energy: -0.194 local terms energy: -229.613276 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -768.012678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.012678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.444905 (E_RNA) where: Base-Base interactions energy: -543.703 where: short stacking energy: -217.338 Base-Backbone interact. energy: -0.473 local terms energy: -224.268939 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -749.524832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.524832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.760405 (E_RNA) where: Base-Base interactions energy: -521.528 where: short stacking energy: -209.711 Base-Backbone interact. energy: -1.207 local terms energy: -227.025252 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -735.631759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.631759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.309865 (E_RNA) where: Base-Base interactions energy: -519.464 where: short stacking energy: -207.570 Base-Backbone interact. energy: 1.448 local terms energy: -218.293593 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -60.698 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: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -717.292018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.292018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.773637 (E_RNA) where: Base-Base interactions energy: -511.938 where: short stacking energy: -204.037 Base-Backbone interact. energy: -2.332 local terms energy: -203.503839 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -706.430044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.430044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.351485 (E_RNA) where: Base-Base interactions energy: -493.976 where: short stacking energy: -205.603 Base-Backbone interact. energy: -0.114 local terms energy: -213.261843 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -716.942221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.942221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.034460 (E_RNA) where: Base-Base interactions energy: -510.451 where: short stacking energy: -208.830 Base-Backbone interact. energy: -0.349 local terms energy: -207.234350 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -62.270 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: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -704.667214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.667214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.063491 (E_RNA) where: Base-Base interactions energy: -502.464 where: short stacking energy: -205.192 Base-Backbone interact. energy: 0.337 local terms energy: -202.936321 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -655.060944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.060944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.319819 (E_RNA) where: Base-Base interactions energy: -471.340 where: short stacking energy: -184.450 Base-Backbone interact. energy: -0.301 local terms energy: -183.679079 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -657.114792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.114792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.452691 (E_RNA) where: Base-Base interactions energy: -475.309 where: short stacking energy: -194.589 Base-Backbone interact. energy: -0.210 local terms energy: -181.933424 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -782.066960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.066960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.403684 (E_RNA) where: Base-Base interactions energy: -541.850 where: short stacking energy: -219.266 Base-Backbone interact. energy: -1.050 local terms energy: -239.503204 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -65.400 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -762.584519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.584519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.177699 (E_RNA) where: Base-Base interactions energy: -540.224 where: short stacking energy: -226.085 Base-Backbone interact. energy: -0.876 local terms energy: -222.078028 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -766.077170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.077170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.381028 (E_RNA) where: Base-Base interactions energy: -537.065 where: short stacking energy: -222.550 Base-Backbone interact. energy: -0.391 local terms energy: -228.925264 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -68.827 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -729.011083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.011083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.295770 (E_RNA) where: Base-Base interactions energy: -509.747 where: short stacking energy: -207.370 Base-Backbone interact. energy: -0.410 local terms energy: -219.138756 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -733.953705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.953705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.552826 (E_RNA) where: Base-Base interactions energy: -503.491 where: short stacking energy: -197.244 Base-Backbone interact. energy: -0.238 local terms energy: -230.823681 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -731.316428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.316428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.514770 (E_RNA) where: Base-Base interactions energy: -526.511 where: short stacking energy: -216.293 Base-Backbone interact. energy: -1.277 local terms energy: -203.726816 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -63.493 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -702.821991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.821991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.638896 (E_RNA) where: Base-Base interactions energy: -508.603 where: short stacking energy: -210.237 Base-Backbone interact. energy: -0.125 local terms energy: -194.910538 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -695.447833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.447833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.894730 (E_RNA) where: Base-Base interactions energy: -490.094 where: short stacking energy: -193.480 Base-Backbone interact. energy: 0.051 local terms energy: -205.851817 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -683.742263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.742263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.277960 (E_RNA) where: Base-Base interactions energy: -494.066 where: short stacking energy: -189.959 Base-Backbone interact. energy: -0.440 local terms energy: -189.771927 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -646.298572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.298572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.695112 (E_RNA) where: Base-Base interactions energy: -469.706 where: short stacking energy: -188.868 Base-Backbone interact. energy: -1.108 local terms energy: -175.881155 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -780.559573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.559573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.885178 (E_RNA) where: Base-Base interactions energy: -548.525 where: short stacking energy: -232.172 Base-Backbone interact. energy: -0.222 local terms energy: -232.137560 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -758.321281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.321281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.696036 (E_RNA) where: Base-Base interactions energy: -531.683 where: short stacking energy: -214.513 Base-Backbone interact. energy: -0.169 local terms energy: -226.844368 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -755.668587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.668587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.216707 (E_RNA) where: Base-Base interactions energy: -536.617 where: short stacking energy: -232.453 Base-Backbone interact. energy: -0.003 local terms energy: -219.596841 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -746.080003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.080003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.576505 (E_RNA) where: Base-Base interactions energy: -543.551 where: short stacking energy: -227.782 Base-Backbone interact. energy: -0.285 local terms energy: -202.740525 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -65.866 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -726.765309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.765309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.979887 (E_RNA) where: Base-Base interactions energy: -528.389 where: short stacking energy: -214.158 Base-Backbone interact. energy: 1.622 local terms energy: -200.213194 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -57.910 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -709.734788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.734788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.755204 (E_RNA) where: Base-Base interactions energy: -509.560 where: short stacking energy: -216.302 Base-Backbone interact. energy: -0.261 local terms energy: -200.934269 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -702.306919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.306919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.511159 (E_RNA) where: Base-Base interactions energy: -506.159 where: short stacking energy: -191.818 Base-Backbone interact. energy: 1.391 local terms energy: -197.742949 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -681.657146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.657146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.046667 (E_RNA) where: Base-Base interactions energy: -490.878 where: short stacking energy: -186.649 Base-Backbone interact. energy: -0.046 local terms energy: -191.123108 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -59.024 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -685.130407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.130407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.970832 (E_RNA) where: Base-Base interactions energy: -506.594 where: short stacking energy: -193.030 Base-Backbone interact. energy: -0.414 local terms energy: -178.963054 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -670.950326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.950326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.074223 (E_RNA) where: Base-Base interactions energy: -483.144 where: short stacking energy: -184.285 Base-Backbone interact. energy: -0.129 local terms energy: -188.801695 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -788.698659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.698659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.065921 (E_RNA) where: Base-Base interactions energy: -542.110 where: short stacking energy: -231.827 Base-Backbone interact. energy: -0.535 local terms energy: -246.421018 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -72.133 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -776.654046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.654046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.744475 (E_RNA) where: Base-Base interactions energy: -539.549 where: short stacking energy: -222.604 Base-Backbone interact. energy: -0.048 local terms energy: -237.147020 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: 0.090 (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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -761.691310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.691310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.431926 (E_RNA) where: Base-Base interactions energy: -535.995 where: short stacking energy: -215.603 Base-Backbone interact. energy: -0.206 local terms energy: -226.230202 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -64.227 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -740.057012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.057012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.667842 (E_RNA) where: Base-Base interactions energy: -516.453 where: short stacking energy: -217.396 Base-Backbone interact. energy: 0.148 local terms energy: -224.362985 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -736.535388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.535388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.872495 (E_RNA) where: Base-Base interactions energy: -533.232 where: short stacking energy: -222.361 Base-Backbone interact. energy: -0.106 local terms energy: -203.535175 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -726.483863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.483863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.260265 (E_RNA) where: Base-Base interactions energy: -505.367 where: short stacking energy: -210.892 Base-Backbone interact. energy: -0.310 local terms energy: -221.582532 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -692.576414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.576414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.651866 (E_RNA) where: Base-Base interactions energy: -493.348 where: short stacking energy: -202.050 Base-Backbone interact. energy: 1.039 local terms energy: -201.343031 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -60.458 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: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -686.764233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.764233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.244272 (E_RNA) where: Base-Base interactions energy: -500.880 where: short stacking energy: -204.179 Base-Backbone interact. energy: -0.188 local terms energy: -186.175485 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -58.262 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -682.406704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.406704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.237575 (E_RNA) where: Base-Base interactions energy: -487.534 where: short stacking energy: -204.574 Base-Backbone interact. energy: -0.413 local terms energy: -195.289722 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -59.266 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -644.134300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.134300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.953374 (E_RNA) where: Base-Base interactions energy: -475.124 where: short stacking energy: -187.366 Base-Backbone interact. energy: -0.757 local terms energy: -169.071915 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -54.459 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -767.760860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.760860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.047023 (E_RNA) where: Base-Base interactions energy: -540.097 where: short stacking energy: -231.183 Base-Backbone interact. energy: -0.531 local terms energy: -227.418566 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -769.058829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.058829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.193926 (E_RNA) where: Base-Base interactions energy: -546.434 where: short stacking energy: -227.786 Base-Backbone interact. energy: -0.095 local terms energy: -222.664970 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -751.836836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.836836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.233049 (E_RNA) where: Base-Base interactions energy: -528.233 where: short stacking energy: -218.715 Base-Backbone interact. energy: -0.619 local terms energy: -223.380922 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -68.681 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -739.418842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.418842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.608346 (E_RNA) where: Base-Base interactions energy: -525.430 where: short stacking energy: -213.324 Base-Backbone interact. energy: 0.007 local terms energy: -214.185100 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -66.286 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -722.342634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.342634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.108381 (E_RNA) where: Base-Base interactions energy: -522.163 where: short stacking energy: -210.293 Base-Backbone interact. energy: -0.294 local terms energy: -200.650751 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -717.688679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.688679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.346380 (E_RNA) where: Base-Base interactions energy: -501.884 where: short stacking energy: -199.887 Base-Backbone interact. energy: -2.521 local terms energy: -213.941062 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -701.418456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.418456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.490746 (E_RNA) where: Base-Base interactions energy: -489.688 where: short stacking energy: -190.557 Base-Backbone interact. energy: 1.691 local terms energy: -214.493601 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -665.519431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.519431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.475250 (E_RNA) where: Base-Base interactions energy: -489.908 where: short stacking energy: -194.311 Base-Backbone interact. energy: -0.779 local terms energy: -175.787837 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -671.067955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.067955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.788597 (E_RNA) where: Base-Base interactions energy: -478.260 where: short stacking energy: -192.823 Base-Backbone interact. energy: 0.033 local terms energy: -193.561005 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -665.305037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.305037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.457265 (E_RNA) where: Base-Base interactions energy: -475.532 where: short stacking energy: -190.667 Base-Backbone interact. energy: -0.265 local terms energy: -190.660189 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -788.266679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.266679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.001036 (E_RNA) where: Base-Base interactions energy: -553.493 where: short stacking energy: -233.139 Base-Backbone interact. energy: -0.395 local terms energy: -235.112826 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -68.008 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -775.277946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.277946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.795333 (E_RNA) where: Base-Base interactions energy: -549.756 where: short stacking energy: -220.676 Base-Backbone interact. energy: -0.716 local terms energy: -225.323500 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -67.458 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -760.525297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.525297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.004810 (E_RNA) where: Base-Base interactions energy: -539.631 where: short stacking energy: -225.028 Base-Backbone interact. energy: -0.224 local terms energy: -221.150322 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -64.745 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -742.787065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.787065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.169793 (E_RNA) where: Base-Base interactions energy: -526.355 where: short stacking energy: -214.524 Base-Backbone interact. energy: 2.344 local terms energy: -219.158892 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -722.551914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.551914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.806622 (E_RNA) where: Base-Base interactions energy: -521.841 where: short stacking energy: -208.040 Base-Backbone interact. energy: -0.578 local terms energy: -200.387283 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -711.912714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.912714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.410678 (E_RNA) where: Base-Base interactions energy: -510.842 where: short stacking energy: -198.699 Base-Backbone interact. energy: -1.291 local terms energy: -200.276999 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -704.585773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.585773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.930083 (E_RNA) where: Base-Base interactions energy: -514.387 where: short stacking energy: -204.352 Base-Backbone interact. energy: 1.794 local terms energy: -192.337093 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -690.950170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.950170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.575868 (E_RNA) where: Base-Base interactions energy: -498.429 where: short stacking energy: -201.731 Base-Backbone interact. energy: 2.121 local terms energy: -195.267818 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -63.775 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -650.528369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.528369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.735181 (E_RNA) where: Base-Base interactions energy: -470.610 where: short stacking energy: -181.005 Base-Backbone interact. energy: -0.303 local terms energy: -180.821951 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -668.664833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.664833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.246653 (E_RNA) where: Base-Base interactions energy: -473.378 where: short stacking energy: -187.454 Base-Backbone interact. energy: -0.315 local terms energy: -196.553242 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -786.519505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.519505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.817244 (E_RNA) where: Base-Base interactions energy: -551.011 where: short stacking energy: -219.062 Base-Backbone interact. energy: -0.193 local terms energy: -235.613307 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -770.839138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.839138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.305901 (E_RNA) where: Base-Base interactions energy: -537.544 where: short stacking energy: -224.277 Base-Backbone interact. energy: -0.176 local terms energy: -233.585659 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -762.592784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.592784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.118091 (E_RNA) where: Base-Base interactions energy: -535.325 where: short stacking energy: -231.411 Base-Backbone interact. energy: -0.620 local terms energy: -227.173044 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -69.034 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -763.806090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.806090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.439976 (E_RNA) where: Base-Base interactions energy: -539.647 where: short stacking energy: -220.893 Base-Backbone interact. energy: -0.532 local terms energy: -224.260979 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -65.497 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -716.198475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.198475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.682183 (E_RNA) where: Base-Base interactions energy: -518.562 where: short stacking energy: -215.091 Base-Backbone interact. energy: -0.811 local terms energy: -197.308740 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -60.491 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -704.581176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.581176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.187426 (E_RNA) where: Base-Base interactions energy: -501.448 where: short stacking energy: -198.635 Base-Backbone interact. energy: 2.425 local terms energy: -206.163594 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -673.305645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.305645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.650611 (E_RNA) where: Base-Base interactions energy: -480.950 where: short stacking energy: -183.385 Base-Backbone interact. energy: 1.107 local terms energy: -193.807914 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -693.984984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.984984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.452114 (E_RNA) where: Base-Base interactions energy: -509.408 where: short stacking energy: -197.461 Base-Backbone interact. energy: 0.061 local terms energy: -185.105209 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -57.207 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -685.869554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.869554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.564243 (E_RNA) where: Base-Base interactions energy: -488.468 where: short stacking energy: -188.768 Base-Backbone interact. energy: 0.376 local terms energy: -198.471935 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -680.955795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.955795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.495122 (E_RNA) where: Base-Base interactions energy: -500.353 where: short stacking energy: -202.291 Base-Backbone interact. energy: -2.528 local terms energy: -178.613889 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -786.750593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.750593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.094033 (E_RNA) where: Base-Base interactions energy: -551.311 where: short stacking energy: -223.854 Base-Backbone interact. energy: -0.789 local terms energy: -234.993635 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -771.659105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.659105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.984254 (E_RNA) where: Base-Base interactions energy: -543.510 where: short stacking energy: -225.008 Base-Backbone interact. energy: 0.303 local terms energy: -228.777502 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -68.921 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -749.019082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.019082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.904233 (E_RNA) where: Base-Base interactions energy: -530.124 where: short stacking energy: -211.840 Base-Backbone interact. energy: -2.558 local terms energy: -217.222321 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -62.140 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -744.379204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.379204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.920632 (E_RNA) where: Base-Base interactions energy: -538.708 where: short stacking energy: -221.212 Base-Backbone interact. energy: -0.411 local terms energy: -205.801643 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -67.316 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -741.657612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.657612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.012200 (E_RNA) where: Base-Base interactions energy: -544.776 where: short stacking energy: -214.734 Base-Backbone interact. energy: -0.129 local terms energy: -197.107235 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -720.004973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.004973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.778101 (E_RNA) where: Base-Base interactions energy: -515.819 where: short stacking energy: -211.928 Base-Backbone interact. energy: -0.184 local terms energy: -204.774456 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -700.666789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.666789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.504299 (E_RNA) where: Base-Base interactions energy: -500.817 where: short stacking energy: -212.604 Base-Backbone interact. energy: -1.309 local terms energy: -199.378426 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -61.943 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -671.063382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.063382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.423419 (E_RNA) where: Base-Base interactions energy: -483.103 where: short stacking energy: -188.454 Base-Backbone interact. energy: -0.567 local terms energy: -187.753423 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -675.257163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.257163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.840175 (E_RNA) where: Base-Base interactions energy: -488.199 where: short stacking energy: -196.045 Base-Backbone interact. energy: -0.444 local terms energy: -187.197658 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -659.400719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.400719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.958211 (E_RNA) where: Base-Base interactions energy: -473.306 where: short stacking energy: -192.350 Base-Backbone interact. energy: -0.142 local terms energy: -186.510879 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -775.902718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.902718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.514473 (E_RNA) where: Base-Base interactions energy: -546.492 where: short stacking energy: -226.023 Base-Backbone interact. energy: -0.656 local terms energy: -229.366349 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -757.404443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.404443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.926952 (E_RNA) where: Base-Base interactions energy: -536.366 where: short stacking energy: -213.611 Base-Backbone interact. energy: -0.495 local terms energy: -221.066023 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -63.749 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -764.314485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.314485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.057259 (E_RNA) where: Base-Base interactions energy: -543.679 where: short stacking energy: -228.388 Base-Backbone interact. energy: -0.222 local terms energy: -221.155879 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -66.223 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -736.465522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.465522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.405463 (E_RNA) where: Base-Base interactions energy: -520.614 where: short stacking energy: -212.534 Base-Backbone interact. energy: -0.563 local terms energy: -216.227679 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -728.802086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.802086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.689522 (E_RNA) where: Base-Base interactions energy: -524.514 where: short stacking energy: -211.800 Base-Backbone interact. energy: -0.312 local terms energy: -204.864108 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -58.541 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -722.819862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.819862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.654010 (E_RNA) where: Base-Base interactions energy: -500.630 where: short stacking energy: -189.456 Base-Backbone interact. energy: -0.269 local terms energy: -222.755044 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -54.046 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: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -700.065664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.065664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.604682 (E_RNA) where: Base-Base interactions energy: -500.672 where: short stacking energy: -201.667 Base-Backbone interact. energy: 0.022 local terms energy: -199.955436 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -679.276216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.276216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.956580 (E_RNA) where: Base-Base interactions energy: -487.112 where: short stacking energy: -191.014 Base-Backbone interact. energy: -0.326 local terms energy: -192.519490 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -56.321 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -689.961745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.961745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.212648 (E_RNA) where: Base-Base interactions energy: -493.295 where: short stacking energy: -186.844 Base-Backbone interact. energy: 4.947 local terms energy: -201.865301 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -57.284 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -689.331288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.331288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.976838 (E_RNA) where: Base-Base interactions energy: -486.557 where: short stacking energy: -195.284 Base-Backbone interact. energy: -0.574 local terms energy: -202.846446 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -57.743 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -793.224749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.224749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.503411 (E_RNA) where: Base-Base interactions energy: -556.662 where: short stacking energy: -247.775 Base-Backbone interact. energy: -0.436 local terms energy: -236.406111 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -762.230073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.230073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.978143 (E_RNA) where: Base-Base interactions energy: -541.610 where: short stacking energy: -225.701 Base-Backbone interact. energy: -0.006 local terms energy: -221.362176 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -67.183 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -753.720151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.720151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.108710 (E_RNA) where: Base-Base interactions energy: -527.152 where: short stacking energy: -220.508 Base-Backbone interact. energy: -0.200 local terms energy: -226.756475 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -739.006792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.006792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.673517 (E_RNA) where: Base-Base interactions energy: -516.725 where: short stacking energy: -207.823 Base-Backbone interact. energy: -0.469 local terms energy: -222.478834 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -731.664168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.664168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.194121 (E_RNA) where: Base-Base interactions energy: -521.504 where: short stacking energy: -207.430 Base-Backbone interact. energy: -2.001 local terms energy: -208.688918 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -719.353193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.353193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.699992 (E_RNA) where: Base-Base interactions energy: -515.904 where: short stacking energy: -217.158 Base-Backbone interact. energy: -0.487 local terms energy: -203.308382 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -57.415 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -708.941772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.941772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.808726 (E_RNA) where: Base-Base interactions energy: -498.394 where: short stacking energy: -202.800 Base-Backbone interact. energy: -0.287 local terms energy: -211.127434 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -59.271 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -692.544586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.544586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.408539 (E_RNA) where: Base-Base interactions energy: -503.580 where: short stacking energy: -204.785 Base-Backbone interact. energy: -0.203 local terms energy: -189.625618 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -63.322 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: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -666.208723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.208723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.775990 (E_RNA) where: Base-Base interactions energy: -487.710 where: short stacking energy: -177.349 Base-Backbone interact. energy: -0.931 local terms energy: -178.134898 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -51.540 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: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -664.115025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.115025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.526793 (E_RNA) where: Base-Base interactions energy: -474.266 where: short stacking energy: -198.615 Base-Backbone interact. energy: -0.416 local terms energy: -190.844830 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -50.152 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: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -783.746837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.746837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.017811 (E_RNA) where: Base-Base interactions energy: -553.979 where: short stacking energy: -232.981 Base-Backbone interact. energy: -0.292 local terms energy: -229.747729 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -793.277962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.277962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.712961 (E_RNA) where: Base-Base interactions energy: -563.112 where: short stacking energy: -238.200 Base-Backbone interact. energy: -0.836 local terms energy: -229.764491 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -71.973 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -770.326757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.326757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.836474 (E_RNA) where: Base-Base interactions energy: -544.285 where: short stacking energy: -229.364 Base-Backbone interact. energy: -0.618 local terms energy: -225.934159 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -69.370 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -737.867287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.867287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.375293 (E_RNA) where: Base-Base interactions energy: -532.832 where: short stacking energy: -215.287 Base-Backbone interact. energy: -0.773 local terms energy: -204.771140 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -745.129101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.129101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.929397 (E_RNA) where: Base-Base interactions energy: -519.193 where: short stacking energy: -211.560 Base-Backbone interact. energy: -0.209 local terms energy: -226.527615 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -725.393947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.393947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.018598 (E_RNA) where: Base-Base interactions energy: -525.280 where: short stacking energy: -211.249 Base-Backbone interact. energy: 0.576 local terms energy: -201.314535 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -687.971030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.971030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.261515 (E_RNA) where: Base-Base interactions energy: -486.803 where: short stacking energy: -188.881 Base-Backbone interact. energy: -0.244 local terms energy: -201.214672 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -58.546 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -698.385336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.385336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.607890 (E_RNA) where: Base-Base interactions energy: -502.360 where: short stacking energy: -197.158 Base-Backbone interact. energy: 1.557 local terms energy: -197.804437 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -671.616877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.616877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.056744 (E_RNA) where: Base-Base interactions energy: -476.347 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.170 local terms energy: -195.540275 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -676.800367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.800367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.186983 (E_RNA) where: Base-Base interactions energy: -492.063 where: short stacking energy: -198.934 Base-Backbone interact. energy: 2.575 local terms energy: -187.698256 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -785.979399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.979399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.284621 (E_RNA) where: Base-Base interactions energy: -555.317 where: short stacking energy: -232.542 Base-Backbone interact. energy: -0.618 local terms energy: -230.349752 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -67.980 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -763.487087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.487087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.727448 (E_RNA) where: Base-Base interactions energy: -541.155 where: short stacking energy: -224.359 Base-Backbone interact. energy: -1.273 local terms energy: -221.299367 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -68.039 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -757.256204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.256204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.840755 (E_RNA) where: Base-Base interactions energy: -533.380 where: short stacking energy: -212.755 Base-Backbone interact. energy: -0.169 local terms energy: -224.291790 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -746.106400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.106400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.907951 (E_RNA) where: Base-Base interactions energy: -532.369 where: short stacking energy: -224.043 Base-Backbone interact. energy: -0.970 local terms energy: -213.569151 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -736.011997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.011997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.621147 (E_RNA) where: Base-Base interactions energy: -524.263 where: short stacking energy: -218.898 Base-Backbone interact. energy: -1.211 local terms energy: -211.147596 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -718.548982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.548982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.135439 (E_RNA) where: Base-Base interactions energy: -515.087 where: short stacking energy: -205.140 Base-Backbone interact. energy: -0.357 local terms energy: -203.690747 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -59.942 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -686.182263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.182263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.758465 (E_RNA) where: Base-Base interactions energy: -490.772 where: short stacking energy: -201.331 Base-Backbone interact. energy: -0.494 local terms energy: -195.493244 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -712.144620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.144620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.622337 (E_RNA) where: Base-Base interactions energy: -507.578 where: short stacking energy: -207.545 Base-Backbone interact. energy: -0.306 local terms energy: -204.737875 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -669.117191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.117191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.510516 (E_RNA) where: Base-Base interactions energy: -487.566 where: short stacking energy: -183.613 Base-Backbone interact. energy: 0.125 local terms energy: -182.069251 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -668.092814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.092814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.485997 (E_RNA) where: Base-Base interactions energy: -485.253 where: short stacking energy: -199.555 Base-Backbone interact. energy: -0.215 local terms energy: -183.018321 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -58.187 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -791.812526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.812526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.147252 (E_RNA) where: Base-Base interactions energy: -562.874 where: short stacking energy: -242.982 Base-Backbone interact. energy: -0.115 local terms energy: -229.158067 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -758.576410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.576410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.924842 (E_RNA) where: Base-Base interactions energy: -529.154 where: short stacking energy: -214.551 Base-Backbone interact. energy: -0.724 local terms energy: -229.046924 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -763.736222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.736222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.122950 (E_RNA) where: Base-Base interactions energy: -542.428 where: short stacking energy: -214.790 Base-Backbone interact. energy: -0.830 local terms energy: -220.864508 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -753.261628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.261628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.854922 (E_RNA) where: Base-Base interactions energy: -531.605 where: short stacking energy: -226.172 Base-Backbone interact. energy: -0.549 local terms energy: -221.700860 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -66.763 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -735.562340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.562340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.958206 (E_RNA) where: Base-Base interactions energy: -518.078 where: short stacking energy: -214.340 Base-Backbone interact. energy: -0.895 local terms energy: -216.985242 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -714.491470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.491470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.276910 (E_RNA) where: Base-Base interactions energy: -523.038 where: short stacking energy: -211.861 Base-Backbone interact. energy: -0.690 local terms energy: -191.548978 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -723.644337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.644337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.911527 (E_RNA) where: Base-Base interactions energy: -514.742 where: short stacking energy: -214.093 Base-Backbone interact. energy: -0.065 local terms energy: -209.104667 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -63.714 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -685.049546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.049546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.645207 (E_RNA) where: Base-Base interactions energy: -484.022 where: short stacking energy: -190.757 Base-Backbone interact. energy: -0.216 local terms energy: -201.407461 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -670.636222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.636222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.758907 (E_RNA) where: Base-Base interactions energy: -476.411 where: short stacking energy: -185.371 Base-Backbone interact. energy: -0.118 local terms energy: -195.230022 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -57.868 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -667.062473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.062473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.895800 (E_RNA) where: Base-Base interactions energy: -492.680 where: short stacking energy: -192.620 Base-Backbone interact. energy: -0.561 local terms energy: -174.654338 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -53.344 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -777.234246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.234246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.516856 (E_RNA) where: Base-Base interactions energy: -552.532 where: short stacking energy: -238.103 Base-Backbone interact. energy: 0.065 local terms energy: -225.049709 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -784.055459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.055459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.732334 (E_RNA) where: Base-Base interactions energy: -558.819 where: short stacking energy: -228.586 Base-Backbone interact. energy: 0.849 local terms energy: -226.763053 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -66.309 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -772.433158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.433158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.731122 (E_RNA) where: Base-Base interactions energy: -545.194 where: short stacking energy: -231.144 Base-Backbone interact. energy: -0.460 local terms energy: -227.077149 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -69.858 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -736.345536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.345536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.847154 (E_RNA) where: Base-Base interactions energy: -526.307 where: short stacking energy: -213.749 Base-Backbone interact. energy: -0.093 local terms energy: -210.447420 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -62.506 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: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -743.658051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.658051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.005027 (E_RNA) where: Base-Base interactions energy: -522.166 where: short stacking energy: -214.300 Base-Backbone interact. energy: -0.099 local terms energy: -221.740772 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -714.961601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.961601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.548653 (E_RNA) where: Base-Base interactions energy: -513.123 where: short stacking energy: -217.222 Base-Backbone interact. energy: 1.412 local terms energy: -203.836772 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -61.277 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -708.600927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.600927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.100931 (E_RNA) where: Base-Base interactions energy: -510.061 where: short stacking energy: -199.283 Base-Backbone interact. energy: -0.736 local terms energy: -198.303764 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -699.069592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.069592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.800731 (E_RNA) where: Base-Base interactions energy: -498.186 where: short stacking energy: -205.093 Base-Backbone interact. energy: -0.328 local terms energy: -201.287434 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -675.645326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.645326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.260679 (E_RNA) where: Base-Base interactions energy: -480.018 where: short stacking energy: -187.462 Base-Backbone interact. energy: -0.423 local terms energy: -195.819803 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -59.397 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -669.827299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.827299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.245701 (E_RNA) where: Base-Base interactions energy: -477.681 where: short stacking energy: -184.784 Base-Backbone interact. energy: -0.522 local terms energy: -192.042810 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -59.670 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -783.201711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.201711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.649147 (E_RNA) where: Base-Base interactions energy: -549.381 where: short stacking energy: -235.911 Base-Backbone interact. energy: -0.382 local terms energy: -233.886481 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -770.377664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.377664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.189151 (E_RNA) where: Base-Base interactions energy: -550.401 where: short stacking energy: -222.815 Base-Backbone interact. energy: -0.091 local terms energy: -220.696874 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -62.615 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -757.850740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.850740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.917904 (E_RNA) where: Base-Base interactions energy: -541.782 where: short stacking energy: -220.238 Base-Backbone interact. energy: -0.150 local terms energy: -215.985833 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: 0.067 (S_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: 336 Temperature: 1.050000 Total energy: -748.276806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.276806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.953405 (E_RNA) where: Base-Base interactions energy: -523.008 where: short stacking energy: -210.530 Base-Backbone interact. energy: -2.395 local terms energy: -223.550665 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -720.217264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.217264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.983967 (E_RNA) where: Base-Base interactions energy: -505.193 where: short stacking energy: -203.944 Base-Backbone interact. energy: -0.861 local terms energy: -214.930795 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -724.346725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.346725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.798764 (E_RNA) where: Base-Base interactions energy: -526.778 where: short stacking energy: -209.424 Base-Backbone interact. energy: -0.201 local terms energy: -197.819939 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -706.709577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.709577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.047007 (E_RNA) where: Base-Base interactions energy: -515.930 where: short stacking energy: -196.199 Base-Backbone interact. energy: -0.762 local terms energy: -190.355275 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -681.474140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.474140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.803160 (E_RNA) where: Base-Base interactions energy: -492.840 where: short stacking energy: -204.411 Base-Backbone interact. energy: -0.213 local terms energy: -188.750872 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -62.892 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -672.544004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.544004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.881083 (E_RNA) where: Base-Base interactions energy: -492.876 where: short stacking energy: -191.562 Base-Backbone interact. energy: -0.340 local terms energy: -179.665094 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -59.168 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -667.055178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.055178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.852704 (E_RNA) where: Base-Base interactions energy: -485.137 where: short stacking energy: -193.538 Base-Backbone interact. energy: -0.389 local terms energy: -182.326584 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -49.480 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: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -780.834311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.834311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.001835 (E_RNA) where: Base-Base interactions energy: -552.565 where: short stacking energy: -224.331 Base-Backbone interact. energy: -0.586 local terms energy: -227.850826 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -66.657 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -788.036440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.036440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.264837 (E_RNA) where: Base-Base interactions energy: -559.704 where: short stacking energy: -228.662 Base-Backbone interact. energy: 0.984 local terms energy: -229.544809 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -67.221 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -750.655696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.655696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.687174 (E_RNA) where: Base-Base interactions energy: -518.404 where: short stacking energy: -216.247 Base-Backbone interact. energy: -0.598 local terms energy: -232.684660 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -741.308801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.308801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.655764 (E_RNA) where: Base-Base interactions energy: -532.502 where: short stacking energy: -220.061 Base-Backbone interact. energy: -1.105 local terms energy: -208.048670 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -58.932 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -727.238614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.238614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.684208 (E_RNA) where: Base-Base interactions energy: -519.272 where: short stacking energy: -203.213 Base-Backbone interact. energy: -0.036 local terms energy: -208.375929 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -62.573 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -732.324113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.324113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.319820 (E_RNA) where: Base-Base interactions energy: -518.446 where: short stacking energy: -220.547 Base-Backbone interact. energy: -0.394 local terms energy: -214.479850 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -68.872 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -685.902864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.902864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.238851 (E_RNA) where: Base-Base interactions energy: -485.850 where: short stacking energy: -197.387 Base-Backbone interact. energy: -0.341 local terms energy: -200.048137 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -686.073422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.073422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.378463 (E_RNA) where: Base-Base interactions energy: -486.325 where: short stacking energy: -196.814 Base-Backbone interact. energy: -0.292 local terms energy: -200.762121 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -61.236 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -686.627641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.627641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.658265 (E_RNA) where: Base-Base interactions energy: -491.404 where: short stacking energy: -210.033 Base-Backbone interact. energy: 1.198 local terms energy: -197.452195 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -661.633484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.633484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.244788 (E_RNA) where: Base-Base interactions energy: -458.717 where: short stacking energy: -185.552 Base-Backbone interact. energy: -0.875 local terms energy: -202.653049 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -784.577860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.577860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.809499 (E_RNA) where: Base-Base interactions energy: -570.867 where: short stacking energy: -229.414 Base-Backbone interact. energy: -1.035 local terms energy: -212.907414 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -65.497 Dist. restrs. and SS energy: 0.232 (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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -767.188679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.188679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.122253 (E_RNA) where: Base-Base interactions energy: -532.716 where: short stacking energy: -225.047 Base-Backbone interact. energy: -0.881 local terms energy: -234.525642 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -743.075128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.075128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.383923 (E_RNA) where: Base-Base interactions energy: -517.484 where: short stacking energy: -206.493 Base-Backbone interact. energy: -0.656 local terms energy: -225.243554 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -58.213 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -748.652621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.652621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.915129 (E_RNA) where: Base-Base interactions energy: -518.986 where: short stacking energy: -213.842 Base-Backbone interact. energy: 0.590 local terms energy: -230.519166 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -68.142 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -739.010322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.010322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.243481 (E_RNA) where: Base-Base interactions energy: -521.801 where: short stacking energy: -215.443 Base-Backbone interact. energy: -0.735 local terms energy: -216.707982 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -71.987 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -723.709218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.709218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.438161 (E_RNA) where: Base-Base interactions energy: -514.928 where: short stacking energy: -207.134 Base-Backbone interact. energy: -0.161 local terms energy: -209.349091 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -62.101 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: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -703.145987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.145987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.424794 (E_RNA) where: Base-Base interactions energy: -506.921 where: short stacking energy: -207.545 Base-Backbone interact. energy: 0.497 local terms energy: -197.001123 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -56.612 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -658.799394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.799394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.333269 (E_RNA) where: Base-Base interactions energy: -479.045 where: short stacking energy: -180.048 Base-Backbone interact. energy: 0.690 local terms energy: -180.977956 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -700.821947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.821947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.339738 (E_RNA) where: Base-Base interactions energy: -508.947 where: short stacking energy: -204.910 Base-Backbone interact. energy: 0.393 local terms energy: -192.785817 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -61.502 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -665.347687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.347687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.971538 (E_RNA) where: Base-Base interactions energy: -476.871 where: short stacking energy: -189.805 Base-Backbone interact. energy: -1.005 local terms energy: -190.095459 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 2.624 (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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -781.613579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.613579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.904034 (E_RNA) where: Base-Base interactions energy: -549.701 where: short stacking energy: -237.292 Base-Backbone interact. energy: -0.091 local terms energy: -232.111770 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -764.178441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.178441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.769396 (E_RNA) where: Base-Base interactions energy: -543.482 where: short stacking energy: -221.772 Base-Backbone interact. energy: -0.474 local terms energy: -220.813350 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -59.522 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -751.620976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.620976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.806917 (E_RNA) where: Base-Base interactions energy: -533.107 where: short stacking energy: -207.979 Base-Backbone interact. energy: -0.183 local terms energy: -218.515971 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -63.806 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -746.256095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.256095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.879374 (E_RNA) where: Base-Base interactions energy: -530.639 where: short stacking energy: -213.171 Base-Backbone interact. energy: -0.525 local terms energy: -215.715390 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -61.997 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -722.125071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.125071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.553303 (E_RNA) where: Base-Base interactions energy: -515.384 where: short stacking energy: -209.598 Base-Backbone interact. energy: -0.277 local terms energy: -206.892363 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -703.822125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.822125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.203132 (E_RNA) where: Base-Base interactions energy: -494.938 where: short stacking energy: -201.661 Base-Backbone interact. energy: -1.036 local terms energy: -208.229484 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -704.169180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.169180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.409462 (E_RNA) where: Base-Base interactions energy: -514.739 where: short stacking energy: -197.909 Base-Backbone interact. energy: -0.422 local terms energy: -189.249137 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -695.518388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.518388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.128253 (E_RNA) where: Base-Base interactions energy: -506.117 where: short stacking energy: -197.965 Base-Backbone interact. energy: -1.516 local terms energy: -188.495318 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -61.099 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -649.749908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.749908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.929361 (E_RNA) where: Base-Base interactions energy: -463.198 where: short stacking energy: -180.508 Base-Backbone interact. energy: -1.352 local terms energy: -186.379266 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -53.055 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -662.399879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.399879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.152856 (E_RNA) where: Base-Base interactions energy: -470.039 where: short stacking energy: -189.259 Base-Backbone interact. energy: -0.479 local terms energy: -193.634887 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -49.953 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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -776.867974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.867974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.057950 (E_RNA) where: Base-Base interactions energy: -539.612 where: short stacking energy: -225.537 Base-Backbone interact. energy: -0.039 local terms energy: -237.406732 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -70.067 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -761.092447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.092447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.419951 (E_RNA) where: Base-Base interactions energy: -544.069 where: short stacking energy: -216.788 Base-Backbone interact. energy: -1.145 local terms energy: -216.205867 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -57.549 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -763.684848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.684848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.159770 (E_RNA) where: Base-Base interactions energy: -535.890 where: short stacking energy: -208.121 Base-Backbone interact. energy: -1.123 local terms energy: -227.147071 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -742.778578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.778578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.128695 (E_RNA) where: Base-Base interactions energy: -518.778 where: short stacking energy: -210.645 Base-Backbone interact. energy: -1.241 local terms energy: -223.109599 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -58.219 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -729.422873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.422873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.743604 (E_RNA) where: Base-Base interactions energy: -515.108 where: short stacking energy: -204.723 Base-Backbone interact. energy: -0.647 local terms energy: -213.989229 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -724.591697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.591697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.228274 (E_RNA) where: Base-Base interactions energy: -512.826 where: short stacking energy: -217.188 Base-Backbone interact. energy: -0.089 local terms energy: -212.313387 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -66.241 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -700.933114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.933114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.900684 (E_RNA) where: Base-Base interactions energy: -499.116 where: short stacking energy: -208.675 Base-Backbone interact. energy: -0.914 local terms energy: -201.870397 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -60.327 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -687.565251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.565251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.523678 (E_RNA) where: Base-Base interactions energy: -494.539 where: short stacking energy: -203.424 Base-Backbone interact. energy: 0.219 local terms energy: -194.203831 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -53.871 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -666.161616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.161616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.992686 (E_RNA) where: Base-Base interactions energy: -481.560 where: short stacking energy: -177.838 Base-Backbone interact. energy: -0.595 local terms energy: -184.837497 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -664.629081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.629081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.090237 (E_RNA) where: Base-Base interactions energy: -478.316 where: short stacking energy: -184.584 Base-Backbone interact. energy: -0.176 local terms energy: -186.597649 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -55.297 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -769.673160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.673160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.037996 (E_RNA) where: Base-Base interactions energy: -553.058 where: short stacking energy: -234.126 Base-Backbone interact. energy: -0.119 local terms energy: -216.861151 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -770.595183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.595183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.758816 (E_RNA) where: Base-Base interactions energy: -545.165 where: short stacking energy: -218.703 Base-Backbone interact. energy: -0.070 local terms energy: -225.524281 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -758.584682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.584682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.177107 (E_RNA) where: Base-Base interactions energy: -542.920 where: short stacking energy: -217.174 Base-Backbone interact. energy: -0.797 local terms energy: -215.459874 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -58.886 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: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -731.984329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.984329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.242296 (E_RNA) where: Base-Base interactions energy: -524.019 where: short stacking energy: -199.658 Base-Backbone interact. energy: -0.058 local terms energy: -208.165560 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -61.525 Dist. restrs. and SS energy: 0.258 (S_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: 341 Temperature: 1.100000 Total energy: -734.324586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.324586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.941239 (E_RNA) where: Base-Base interactions energy: -508.739 where: short stacking energy: -209.202 Base-Backbone interact. energy: -0.433 local terms energy: -225.769424 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -66.183 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -725.624114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.624114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.065812 (E_RNA) where: Base-Base interactions energy: -507.404 where: short stacking energy: -203.508 Base-Backbone interact. energy: -0.466 local terms energy: -218.196149 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -62.395 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -705.196881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.196881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.711074 (E_RNA) where: Base-Base interactions energy: -507.102 where: short stacking energy: -197.679 Base-Backbone interact. energy: -0.112 local terms energy: -198.496915 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -58.712 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -683.043312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.043312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.435696 (E_RNA) where: Base-Base interactions energy: -486.086 where: short stacking energy: -191.565 Base-Backbone interact. energy: -1.114 local terms energy: -196.235126 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -687.993716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.993716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.888459 (E_RNA) where: Base-Base interactions energy: -472.611 where: short stacking energy: -187.032 Base-Backbone interact. energy: -1.029 local terms energy: -215.248572 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -59.788 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -667.206372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.206372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.815847 (E_RNA) where: Base-Base interactions energy: -477.431 where: short stacking energy: -189.110 Base-Backbone interact. energy: -0.412 local terms energy: -189.973243 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -760.260726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.260726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.443785 (E_RNA) where: Base-Base interactions energy: -544.507 where: short stacking energy: -230.539 Base-Backbone interact. energy: -0.116 local terms energy: -215.821254 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -766.268553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.268553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.494519 (E_RNA) where: Base-Base interactions energy: -536.402 where: short stacking energy: -227.221 Base-Backbone interact. energy: -0.335 local terms energy: -229.757469 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -66.751 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -753.512323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.512323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.831383 (E_RNA) where: Base-Base interactions energy: -546.153 where: short stacking energy: -212.067 Base-Backbone interact. energy: -0.016 local terms energy: -207.662735 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -64.846 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -733.001741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.001741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.193608 (E_RNA) where: Base-Base interactions energy: -521.491 where: short stacking energy: -208.651 Base-Backbone interact. energy: -0.505 local terms energy: -211.197446 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -726.407700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.407700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.110318 (E_RNA) where: Base-Base interactions energy: -518.200 where: short stacking energy: -218.188 Base-Backbone interact. energy: 0.301 local terms energy: -209.210790 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -67.498 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -720.491509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.491509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.687114 (E_RNA) where: Base-Base interactions energy: -512.387 where: short stacking energy: -210.303 Base-Backbone interact. energy: -0.753 local terms energy: -207.547584 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -65.284 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -697.185531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.185531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.522804 (E_RNA) where: Base-Base interactions energy: -500.571 where: short stacking energy: -203.390 Base-Backbone interact. energy: -0.725 local terms energy: -196.226770 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -690.953953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.953953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.003172 (E_RNA) where: Base-Base interactions energy: -488.344 where: short stacking energy: -199.628 Base-Backbone interact. energy: -0.968 local terms energy: -202.690554 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -58.152 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -683.900166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.900166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.418029 (E_RNA) where: Base-Base interactions energy: -483.276 where: short stacking energy: -187.994 Base-Backbone interact. energy: 0.127 local terms energy: -201.269222 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -49.198 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -660.834859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.834859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.571713 (E_RNA) where: Base-Base interactions energy: -492.966 where: short stacking energy: -194.354 Base-Backbone interact. energy: -0.663 local terms energy: -167.943149 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -56.057 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -778.747638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.747638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.301521 (E_RNA) where: Base-Base interactions energy: -541.587 where: short stacking energy: -230.285 Base-Backbone interact. energy: -0.780 local terms energy: -236.935019 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -758.176683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.176683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.480618 (E_RNA) where: Base-Base interactions energy: -532.493 where: short stacking energy: -203.947 Base-Backbone interact. energy: -0.194 local terms energy: -225.793857 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -61.101 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -753.366798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.366798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.821216 (E_RNA) where: Base-Base interactions energy: -536.487 where: short stacking energy: -220.111 Base-Backbone interact. energy: -0.191 local terms energy: -217.143536 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -66.114 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -728.868075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.868075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.179065 (E_RNA) where: Base-Base interactions energy: -519.471 where: short stacking energy: -206.432 Base-Backbone interact. energy: -0.237 local terms energy: -209.471524 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -740.542180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.542180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.920151 (E_RNA) where: Base-Base interactions energy: -535.160 where: short stacking energy: -220.380 Base-Backbone interact. energy: -0.217 local terms energy: -205.543213 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -725.248732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.248732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.134997 (E_RNA) where: Base-Base interactions energy: -522.129 where: short stacking energy: -204.043 Base-Backbone interact. energy: 0.984 local terms energy: -204.990614 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -704.029446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.029446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.826632 (E_RNA) where: Base-Base interactions energy: -495.081 where: short stacking energy: -195.928 Base-Backbone interact. energy: -1.040 local terms energy: -208.705078 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -702.627180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.627180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.066805 (E_RNA) where: Base-Base interactions energy: -506.422 where: short stacking energy: -204.098 Base-Backbone interact. energy: -0.380 local terms energy: -196.264406 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -677.537741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.537741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.233365 (E_RNA) where: Base-Base interactions energy: -499.337 where: short stacking energy: -184.446 Base-Backbone interact. energy: -1.172 local terms energy: -177.724209 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -669.174178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.174178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.837831 (E_RNA) where: Base-Base interactions energy: -469.944 where: short stacking energy: -188.487 Base-Backbone interact. energy: 0.436 local terms energy: -200.329598 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -57.497 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -789.901469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.901469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.142126 (E_RNA) where: Base-Base interactions energy: -556.438 where: short stacking energy: -232.742 Base-Backbone interact. energy: -0.692 local terms energy: -233.012825 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -71.134 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -779.089909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.089909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.204100 (E_RNA) where: Base-Base interactions energy: -543.808 where: short stacking energy: -221.019 Base-Backbone interact. energy: -1.316 local terms energy: -235.080441 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -64.263 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -764.186594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.186594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.587041 (E_RNA) where: Base-Base interactions energy: -550.521 where: short stacking energy: -230.306 Base-Backbone interact. energy: -1.118 local terms energy: -212.947749 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -68.079 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -733.070415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.070415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.152086 (E_RNA) where: Base-Base interactions energy: -526.389 where: short stacking energy: -217.172 Base-Backbone interact. energy: 1.734 local terms energy: -208.496884 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 0.082 (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: 344 Temperature: 1.100000 Total energy: -738.503835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.503835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.739894 (E_RNA) where: Base-Base interactions energy: -512.515 where: short stacking energy: -201.475 Base-Backbone interact. energy: -1.047 local terms energy: -225.177720 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -59.128 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -715.597194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.597194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.042434 (E_RNA) where: Base-Base interactions energy: -500.435 where: short stacking energy: -201.980 Base-Backbone interact. energy: -0.652 local terms energy: -214.955817 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -708.500942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.500942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.596943 (E_RNA) where: Base-Base interactions energy: -501.242 where: short stacking energy: -203.940 Base-Backbone interact. energy: 0.545 local terms energy: -208.899856 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -698.617473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.617473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.234856 (E_RNA) where: Base-Base interactions energy: -507.053 where: short stacking energy: -200.825 Base-Backbone interact. energy: -0.071 local terms energy: -192.111027 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -682.798060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.798060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.881789 (E_RNA) where: Base-Base interactions energy: -492.030 where: short stacking energy: -195.647 Base-Backbone interact. energy: -0.097 local terms energy: -190.754779 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 0.084 (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: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -656.428136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.428136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.431950 (E_RNA) where: Base-Base interactions energy: -472.313 where: short stacking energy: -184.097 Base-Backbone interact. energy: -0.430 local terms energy: -184.688348 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -52.194 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -791.959830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.959830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.085451 (E_RNA) where: Base-Base interactions energy: -556.565 where: short stacking energy: -229.813 Base-Backbone interact. energy: -0.078 local terms energy: -235.442302 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -63.775 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -780.544707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.544707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.670215 (E_RNA) where: Base-Base interactions energy: -549.545 where: short stacking energy: -219.006 Base-Backbone interact. energy: -2.077 local terms energy: -229.048041 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -67.453 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -752.244998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.244998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.994102 (E_RNA) where: Base-Base interactions energy: -543.902 where: short stacking energy: -214.234 Base-Backbone interact. energy: 0.585 local terms energy: -209.677108 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -63.768 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -753.183207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.183207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.658544 (E_RNA) where: Base-Base interactions energy: -528.327 where: short stacking energy: -218.833 Base-Backbone interact. energy: -1.708 local terms energy: -223.622754 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -735.407490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.407490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.802686 (E_RNA) where: Base-Base interactions energy: -517.662 where: short stacking energy: -207.985 Base-Backbone interact. energy: -0.273 local terms energy: -217.868395 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -63.462 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -717.321637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.321637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.056819 (E_RNA) where: Base-Base interactions energy: -508.545 where: short stacking energy: -218.508 Base-Backbone interact. energy: -0.187 local terms energy: -209.324761 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -705.326449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.326449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.818413 (E_RNA) where: Base-Base interactions energy: -493.327 where: short stacking energy: -198.304 Base-Backbone interact. energy: 0.483 local terms energy: -212.973702 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -703.662615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.662615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.234254 (E_RNA) where: Base-Base interactions energy: -512.711 where: short stacking energy: -205.229 Base-Backbone interact. energy: -0.906 local terms energy: -190.617366 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -692.547611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.547611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.107634 (E_RNA) where: Base-Base interactions energy: -484.052 where: short stacking energy: -185.605 Base-Backbone interact. energy: -0.123 local terms energy: -208.932310 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -56.428 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -661.638173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.638173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.025732 (E_RNA) where: Base-Base interactions energy: -479.169 where: short stacking energy: -185.684 Base-Backbone interact. energy: -0.327 local terms energy: -182.529798 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -792.371930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.371930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.845788 (E_RNA) where: Base-Base interactions energy: -556.467 where: short stacking energy: -237.111 Base-Backbone interact. energy: -0.106 local terms energy: -236.273522 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -792.496090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.496090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.032689 (E_RNA) where: Base-Base interactions energy: -562.445 where: short stacking energy: -236.892 Base-Backbone interact. energy: -0.062 local terms energy: -230.525709 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -761.036200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.036200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.802990 (E_RNA) where: Base-Base interactions energy: -539.212 where: short stacking energy: -226.358 Base-Backbone interact. energy: -0.289 local terms energy: -222.301825 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -745.811437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.811437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.961338 (E_RNA) where: Base-Base interactions energy: -521.805 where: short stacking energy: -218.457 Base-Backbone interact. energy: -0.502 local terms energy: -223.653941 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -66.271 Dist. restrs. and SS energy: 0.150 (S_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: 346 Temperature: 1.100000 Total energy: -733.664039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.664039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.525962 (E_RNA) where: Base-Base interactions energy: -518.563 where: short stacking energy: -217.840 Base-Backbone interact. energy: -0.842 local terms energy: -215.120888 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -67.282 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -704.660196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.660196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.137646 (E_RNA) where: Base-Base interactions energy: -508.270 where: short stacking energy: -207.837 Base-Backbone interact. energy: -0.018 local terms energy: -196.848946 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -698.120602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.120602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.932764 (E_RNA) where: Base-Base interactions energy: -493.044 where: short stacking energy: -208.363 Base-Backbone interact. energy: -0.077 local terms energy: -205.811826 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -58.954 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -691.560454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.560454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.182860 (E_RNA) where: Base-Base interactions energy: -500.596 where: short stacking energy: -207.325 Base-Backbone interact. energy: -0.025 local terms energy: -191.561924 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -61.524 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -689.818407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.818407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.203498 (E_RNA) where: Base-Base interactions energy: -480.390 where: short stacking energy: -199.129 Base-Backbone interact. energy: -0.768 local terms energy: -210.044772 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -669.426035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.426035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.543944 (E_RNA) where: Base-Base interactions energy: -476.534 where: short stacking energy: -181.835 Base-Backbone interact. energy: -0.175 local terms energy: -192.835579 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -787.835332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.835332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.334060 (E_RNA) where: Base-Base interactions energy: -549.993 where: short stacking energy: -225.121 Base-Backbone interact. energy: -0.662 local terms energy: -237.679464 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -72.638 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -776.530752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.530752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.910614 (E_RNA) where: Base-Base interactions energy: -562.876 where: short stacking energy: -229.178 Base-Backbone interact. energy: -0.636 local terms energy: -213.398872 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -763.657343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.657343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.817084 (E_RNA) where: Base-Base interactions energy: -528.300 where: short stacking energy: -226.218 Base-Backbone interact. energy: -0.285 local terms energy: -235.232411 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -71.177 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -750.430373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.430373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.802069 (E_RNA) where: Base-Base interactions energy: -536.426 where: short stacking energy: -219.099 Base-Backbone interact. energy: 0.739 local terms energy: -215.115458 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -63.927 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -725.408040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.408040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.894268 (E_RNA) where: Base-Base interactions energy: -498.346 where: short stacking energy: -196.231 Base-Backbone interact. energy: -0.733 local terms energy: -226.815799 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -695.239562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.239562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.635936 (E_RNA) where: Base-Base interactions energy: -501.253 where: short stacking energy: -208.217 Base-Backbone interact. energy: 1.646 local terms energy: -196.029358 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -700.301545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.301545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.674854 (E_RNA) where: Base-Base interactions energy: -490.335 where: short stacking energy: -200.425 Base-Backbone interact. energy: -0.037 local terms energy: -210.303019 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -58.149 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -702.180042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.180042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.905479 (E_RNA) where: Base-Base interactions energy: -501.641 where: short stacking energy: -205.020 Base-Backbone interact. energy: -1.032 local terms energy: -200.231972 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -666.644719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.644719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.693012 (E_RNA) where: Base-Base interactions energy: -486.123 where: short stacking energy: -196.677 Base-Backbone interact. energy: -0.347 local terms energy: -180.222752 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -59.256 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -677.969080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.969080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.349063 (E_RNA) where: Base-Base interactions energy: -499.829 where: short stacking energy: -184.924 Base-Backbone interact. energy: 1.681 local terms energy: -180.200913 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -783.052809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.052809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.475248 (E_RNA) where: Base-Base interactions energy: -547.707 where: short stacking energy: -216.600 Base-Backbone interact. energy: -0.871 local terms energy: -234.896835 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -773.448705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.448705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.715398 (E_RNA) where: Base-Base interactions energy: -542.564 where: short stacking energy: -221.062 Base-Backbone interact. energy: -0.256 local terms energy: -230.895550 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -70.920 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -778.396495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.396495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.792614 (E_RNA) where: Base-Base interactions energy: -541.907 where: short stacking energy: -214.712 Base-Backbone interact. energy: -1.356 local terms energy: -235.529138 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -750.487845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.487845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.158665 (E_RNA) where: Base-Base interactions energy: -525.052 where: short stacking energy: -221.294 Base-Backbone interact. energy: -0.069 local terms energy: -226.037260 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -728.039670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.039670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.793226 (E_RNA) where: Base-Base interactions energy: -519.213 where: short stacking energy: -214.116 Base-Backbone interact. energy: -1.332 local terms energy: -208.248982 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -708.212811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.212811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.204363 (E_RNA) where: Base-Base interactions energy: -501.749 where: short stacking energy: -202.455 Base-Backbone interact. energy: -0.180 local terms energy: -207.275599 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -57.607 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -694.462937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.462937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.865774 (E_RNA) where: Base-Base interactions energy: -487.118 where: short stacking energy: -186.695 Base-Backbone interact. energy: -0.312 local terms energy: -207.435775 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -689.588672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.588672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.676933 (E_RNA) where: Base-Base interactions energy: -494.209 where: short stacking energy: -202.237 Base-Backbone interact. energy: -0.542 local terms energy: -195.925707 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -58.921 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: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -681.873562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.873562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.751287 (E_RNA) where: Base-Base interactions energy: -496.787 where: short stacking energy: -209.605 Base-Backbone interact. energy: 1.101 local terms energy: -187.065487 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -665.152561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.152561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.622075 (E_RNA) where: Base-Base interactions energy: -473.029 where: short stacking energy: -193.985 Base-Backbone interact. energy: -0.911 local terms energy: -192.682789 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -56.541 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -782.231462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.231462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.506393 (E_RNA) where: Base-Base interactions energy: -559.251 where: short stacking energy: -217.853 Base-Backbone interact. energy: -0.223 local terms energy: -223.031729 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -773.702537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.702537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.069586 (E_RNA) where: Base-Base interactions energy: -544.420 where: short stacking energy: -211.751 Base-Backbone interact. energy: -0.531 local terms energy: -229.118305 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -761.303382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.303382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.606218 (E_RNA) where: Base-Base interactions energy: -534.990 where: short stacking energy: -225.493 Base-Backbone interact. energy: -0.184 local terms energy: -226.432705 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -66.866 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -736.803141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.803141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.560047 (E_RNA) where: Base-Base interactions energy: -530.809 where: short stacking energy: -216.269 Base-Backbone interact. energy: -0.734 local terms energy: -206.017072 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -60.164 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -736.909785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.909785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.116252 (E_RNA) where: Base-Base interactions energy: -520.646 where: short stacking energy: -218.870 Base-Backbone interact. energy: -0.011 local terms energy: -216.459307 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -723.445724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.445724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.283973 (E_RNA) where: Base-Base interactions energy: -512.634 where: short stacking energy: -217.838 Base-Backbone interact. energy: -0.134 local terms energy: -211.516105 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -702.607942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.607942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.451636 (E_RNA) where: Base-Base interactions energy: -508.920 where: short stacking energy: -207.327 Base-Backbone interact. energy: -1.839 local terms energy: -192.692657 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -698.934051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.934051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.991909 (E_RNA) where: Base-Base interactions energy: -493.172 where: short stacking energy: -196.988 Base-Backbone interact. energy: -0.292 local terms energy: -206.527659 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -59.706 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: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -673.368831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.368831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.846548 (E_RNA) where: Base-Base interactions energy: -477.842 where: short stacking energy: -184.221 Base-Backbone interact. energy: -1.084 local terms energy: -194.920385 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -650.348491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.348491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.745003 (E_RNA) where: Base-Base interactions energy: -466.328 where: short stacking energy: -188.856 Base-Backbone interact. energy: -0.331 local terms energy: -184.085823 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -786.086363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.086363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.382929 (E_RNA) where: Base-Base interactions energy: -558.258 where: short stacking energy: -221.948 Base-Backbone interact. energy: -0.632 local terms energy: -227.493390 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -63.857 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -776.712721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.712721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.002666 (E_RNA) where: Base-Base interactions energy: -547.118 where: short stacking energy: -231.139 Base-Backbone interact. energy: 0.018 local terms energy: -229.903236 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -69.782 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -780.589822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.589822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.846078 (E_RNA) where: Base-Base interactions energy: -552.586 where: short stacking energy: -238.670 Base-Backbone interact. energy: -0.171 local terms energy: -228.089195 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -71.529 Dist. restrs. and SS energy: 0.256 (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: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -734.209108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.209108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.224714 (E_RNA) where: Base-Base interactions energy: -517.869 where: short stacking energy: -219.427 Base-Backbone interact. energy: -0.181 local terms energy: -217.174694 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -730.884480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.884480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.188002 (E_RNA) where: Base-Base interactions energy: -516.877 where: short stacking energy: -214.187 Base-Backbone interact. energy: 0.328 local terms energy: -214.639781 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -703.831507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.831507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.350561 (E_RNA) where: Base-Base interactions energy: -509.095 where: short stacking energy: -204.289 Base-Backbone interact. energy: -1.014 local terms energy: -194.242233 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -703.042727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.042727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.690781 (E_RNA) where: Base-Base interactions energy: -500.215 where: short stacking energy: -205.271 Base-Backbone interact. energy: -0.740 local terms energy: -202.736175 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -64.937 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -703.733779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.733779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.135855 (E_RNA) where: Base-Base interactions energy: -504.066 where: short stacking energy: -199.497 Base-Backbone interact. energy: -0.040 local terms energy: -200.029751 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -670.200131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.200131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.795108 (E_RNA) where: Base-Base interactions energy: -492.573 where: short stacking energy: -188.518 Base-Backbone interact. energy: 4.836 local terms energy: -183.057971 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -662.878671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.878671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.335689 (E_RNA) where: Base-Base interactions energy: -472.741 where: short stacking energy: -191.710 Base-Backbone interact. energy: -0.241 local terms energy: -191.353772 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -63.513 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: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -786.923298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.923298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.194930 (E_RNA) where: Base-Base interactions energy: -556.487 where: short stacking energy: -227.218 Base-Backbone interact. energy: -0.166 local terms energy: -230.541787 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -778.983432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.983432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.491885 (E_RNA) where: Base-Base interactions energy: -548.874 where: short stacking energy: -241.152 Base-Backbone interact. energy: -0.285 local terms energy: -230.333230 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -765.192433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.192433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.765809 (E_RNA) where: Base-Base interactions energy: -551.962 where: short stacking energy: -223.394 Base-Backbone interact. energy: 0.945 local terms energy: -214.749633 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -752.615772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.615772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.874738 (E_RNA) where: Base-Base interactions energy: -532.267 where: short stacking energy: -217.075 Base-Backbone interact. energy: -1.677 local terms energy: -218.931067 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -64.580 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -742.605309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.605309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.025439 (E_RNA) where: Base-Base interactions energy: -524.905 where: short stacking energy: -223.769 Base-Backbone interact. energy: -0.483 local terms energy: -217.637780 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -712.412406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.412406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.614787 (E_RNA) where: Base-Base interactions energy: -520.600 where: short stacking energy: -200.632 Base-Backbone interact. energy: 1.641 local terms energy: -193.655928 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -698.449586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.449586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.815065 (E_RNA) where: Base-Base interactions energy: -503.873 where: short stacking energy: -204.731 Base-Backbone interact. energy: 0.257 local terms energy: -195.199143 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -683.127212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.127212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.828099 (E_RNA) where: Base-Base interactions energy: -484.700 where: short stacking energy: -193.361 Base-Backbone interact. energy: -0.292 local terms energy: -198.836001 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -60.757 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -671.783100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.783100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.172864 (E_RNA) where: Base-Base interactions energy: -478.122 where: short stacking energy: -184.771 Base-Backbone interact. energy: -0.741 local terms energy: -193.310142 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -664.669722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.669722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.913166 (E_RNA) where: Base-Base interactions energy: -479.871 where: short stacking energy: -188.249 Base-Backbone interact. energy: -0.898 local terms energy: -184.144137 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -787.012245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.012245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.054739 (E_RNA) where: Base-Base interactions energy: -566.984 where: short stacking energy: -221.482 Base-Backbone interact. energy: -1.155 local terms energy: -218.916247 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -770.708925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.708925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.062004 (E_RNA) where: Base-Base interactions energy: -539.363 where: short stacking energy: -223.499 Base-Backbone interact. energy: -0.373 local terms energy: -231.326586 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -67.144 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -751.042779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.042779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.462402 (E_RNA) where: Base-Base interactions energy: -529.229 where: short stacking energy: -212.432 Base-Backbone interact. energy: 1.601 local terms energy: -223.834209 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -750.142746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.142746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.491088 (E_RNA) where: Base-Base interactions energy: -527.797 where: short stacking energy: -203.283 Base-Backbone interact. energy: -1.608 local terms energy: -221.086024 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -744.431133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.431133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.687264 (E_RNA) where: Base-Base interactions energy: -529.588 where: short stacking energy: -213.260 Base-Backbone interact. energy: -0.260 local terms energy: -214.839271 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -63.483 Dist. restrs. and SS energy: 0.256 (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: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -734.114703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.114703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.564172 (E_RNA) where: Base-Base interactions energy: -511.095 where: short stacking energy: -206.300 Base-Backbone interact. energy: -0.113 local terms energy: -223.356172 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -697.793496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.793496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.333769 (E_RNA) where: Base-Base interactions energy: -505.542 where: short stacking energy: -202.420 Base-Backbone interact. energy: -0.175 local terms energy: -192.617312 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -61.118 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -696.788576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.788576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.147539 (E_RNA) where: Base-Base interactions energy: -498.553 where: short stacking energy: -192.573 Base-Backbone interact. energy: -0.012 local terms energy: -198.582663 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -57.487 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -682.075938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.075938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.914020 (E_RNA) where: Base-Base interactions energy: -481.453 where: short stacking energy: -192.551 Base-Backbone interact. energy: -1.486 local terms energy: -199.975626 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -57.758 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -660.071157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.071157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.615512 (E_RNA) where: Base-Base interactions energy: -470.949 where: short stacking energy: -176.697 Base-Backbone interact. energy: -0.466 local terms energy: -189.199721 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -820.441323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.441323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.505449 (E_RNA) where: Base-Base interactions energy: -575.471 where: short stacking energy: -224.594 Base-Backbone interact. energy: -0.762 local terms energy: -244.272311 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -66.318 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -767.493234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.493234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.869807 (E_RNA) where: Base-Base interactions energy: -546.384 where: short stacking energy: -225.109 Base-Backbone interact. energy: -0.571 local terms energy: -220.915228 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -781.055299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.055299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.656001 (E_RNA) where: Base-Base interactions energy: -543.871 where: short stacking energy: -218.738 Base-Backbone interact. energy: -0.726 local terms energy: -237.058156 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -736.632556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.632556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.193367 (E_RNA) where: Base-Base interactions energy: -526.880 where: short stacking energy: -213.061 Base-Backbone interact. energy: -0.623 local terms energy: -209.690070 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -55.959 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -728.040861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.040861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.560398 (E_RNA) where: Base-Base interactions energy: -521.334 where: short stacking energy: -220.400 Base-Backbone interact. energy: -1.158 local terms energy: -206.068520 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -717.696543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.696543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.290695 (E_RNA) where: Base-Base interactions energy: -513.865 where: short stacking energy: -213.951 Base-Backbone interact. energy: 1.952 local terms energy: -206.377045 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -708.893575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.893575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.774056 (E_RNA) where: Base-Base interactions energy: -504.723 where: short stacking energy: -208.015 Base-Backbone interact. energy: -0.469 local terms energy: -204.582166 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -59.229 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -688.717530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.717530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.692971 (E_RNA) where: Base-Base interactions energy: -481.541 where: short stacking energy: -189.797 Base-Backbone interact. energy: -0.457 local terms energy: -207.695075 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -65.185 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -668.922672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.922672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.827528 (E_RNA) where: Base-Base interactions energy: -477.148 where: short stacking energy: -184.604 Base-Backbone interact. energy: -1.121 local terms energy: -191.559284 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -643.061323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.061323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.397797 (E_RNA) where: Base-Base interactions energy: -461.989 where: short stacking energy: -185.134 Base-Backbone interact. energy: 0.283 local terms energy: -181.691839 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -790.352900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.352900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.937953 (E_RNA) where: Base-Base interactions energy: -560.192 where: short stacking energy: -227.150 Base-Backbone interact. energy: -1.453 local terms energy: -229.292477 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -61.934 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -771.335778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.335778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.516757 (E_RNA) where: Base-Base interactions energy: -547.750 where: short stacking energy: -228.028 Base-Backbone interact. energy: -0.357 local terms energy: -223.410522 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -68.851 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -757.646191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.646191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.964444 (E_RNA) where: Base-Base interactions energy: -532.604 where: short stacking energy: -217.932 Base-Backbone interact. energy: 3.868 local terms energy: -229.228411 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -743.834185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.834185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.650666 (E_RNA) where: Base-Base interactions energy: -522.769 where: short stacking energy: -220.341 Base-Backbone interact. energy: -0.157 local terms energy: -221.725588 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -65.275 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -737.172518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.172518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.787557 (E_RNA) where: Base-Base interactions energy: -516.807 where: short stacking energy: -215.769 Base-Backbone interact. energy: -0.189 local terms energy: -220.791313 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -65.171 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -725.392864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.392864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.927896 (E_RNA) where: Base-Base interactions energy: -524.310 where: short stacking energy: -221.399 Base-Backbone interact. energy: 0.452 local terms energy: -202.070155 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -716.010121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.010121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.842885 (E_RNA) where: Base-Base interactions energy: -508.911 where: short stacking energy: -202.343 Base-Backbone interact. energy: -0.140 local terms energy: -207.792428 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -679.752783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.752783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.527852 (E_RNA) where: Base-Base interactions energy: -481.442 where: short stacking energy: -189.023 Base-Backbone interact. energy: -0.098 local terms energy: -198.987898 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -684.345471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.345471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.562611 (E_RNA) where: Base-Base interactions energy: -480.848 where: short stacking energy: -186.748 Base-Backbone interact. energy: -0.259 local terms energy: -203.456219 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: 0.217 (S_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: 354 Temperature: 1.350000 Total energy: -658.248254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.248254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.842930 (E_RNA) where: Base-Base interactions energy: -481.293 where: short stacking energy: -187.455 Base-Backbone interact. energy: 2.145 local terms energy: -179.694729 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -786.223568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.223568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.628688 (E_RNA) where: Base-Base interactions energy: -545.653 where: short stacking energy: -226.214 Base-Backbone interact. energy: -1.054 local terms energy: -239.921716 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -72.181 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -766.519018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.519018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.710975 (E_RNA) where: Base-Base interactions energy: -542.464 where: short stacking energy: -224.833 Base-Backbone interact. energy: -0.561 local terms energy: -223.685938 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -67.465 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -761.163663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.163663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.397512 (E_RNA) where: Base-Base interactions energy: -549.704 where: short stacking energy: -227.151 Base-Backbone interact. energy: -0.624 local terms energy: -211.070070 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -747.134171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.134171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.501433 (E_RNA) where: Base-Base interactions energy: -527.316 where: short stacking energy: -222.612 Base-Backbone interact. energy: -1.075 local terms energy: -219.110009 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -67.667 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -727.300915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.300915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.879851 (E_RNA) where: Base-Base interactions energy: -518.527 where: short stacking energy: -209.827 Base-Backbone interact. energy: -0.330 local terms energy: -209.023690 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -65.849 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -716.987102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.987102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.394433 (E_RNA) where: Base-Base interactions energy: -498.930 where: short stacking energy: -206.639 Base-Backbone interact. energy: -0.560 local terms energy: -217.903892 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -61.086 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -703.480310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.480310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.926973 (E_RNA) where: Base-Base interactions energy: -504.548 where: short stacking energy: -207.187 Base-Backbone interact. energy: -0.292 local terms energy: -199.087063 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -684.804668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.804668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.485454 (E_RNA) where: Base-Base interactions energy: -492.587 where: short stacking energy: -203.041 Base-Backbone interact. energy: -1.164 local terms energy: -191.734508 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -683.261472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.261472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.916235 (E_RNA) where: Base-Base interactions energy: -487.776 where: short stacking energy: -193.378 Base-Backbone interact. energy: -0.769 local terms energy: -195.371235 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -657.500116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.500116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.180927 (E_RNA) where: Base-Base interactions energy: -475.366 where: short stacking energy: -190.932 Base-Backbone interact. energy: -0.533 local terms energy: -182.281751 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -778.290874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.290874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.618376 (E_RNA) where: Base-Base interactions energy: -541.051 where: short stacking energy: -226.150 Base-Backbone interact. energy: -1.128 local terms energy: -236.440102 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -72.240 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -770.957046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.957046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.186655 (E_RNA) where: Base-Base interactions energy: -540.107 where: short stacking energy: -213.356 Base-Backbone interact. energy: -1.060 local terms energy: -230.019957 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -761.326808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.326808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.573895 (E_RNA) where: Base-Base interactions energy: -541.720 where: short stacking energy: -229.581 Base-Backbone interact. energy: -0.218 local terms energy: -219.635236 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -738.596586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.596586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.204025 (E_RNA) where: Base-Base interactions energy: -530.706 where: short stacking energy: -220.251 Base-Backbone interact. energy: -0.406 local terms energy: -208.091165 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -717.965151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.965151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.547813 (E_RNA) where: Base-Base interactions energy: -522.934 where: short stacking energy: -211.706 Base-Backbone interact. energy: -0.353 local terms energy: -195.260478 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -723.510100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.510100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.172874 (E_RNA) where: Base-Base interactions energy: -513.519 where: short stacking energy: -211.665 Base-Backbone interact. energy: -0.257 local terms energy: -210.396820 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -68.406 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -705.332478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.332478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.369255 (E_RNA) where: Base-Base interactions energy: -505.767 where: short stacking energy: -215.200 Base-Backbone interact. energy: -0.346 local terms energy: -201.256212 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -68.344 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: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -678.207179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.207179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.426031 (E_RNA) where: Base-Base interactions energy: -494.809 where: short stacking energy: -191.571 Base-Backbone interact. energy: -1.806 local terms energy: -181.810274 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -680.652003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.652003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.083155 (E_RNA) where: Base-Base interactions energy: -476.958 where: short stacking energy: -191.516 Base-Backbone interact. energy: 0.086 local terms energy: -204.211003 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -61.117 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -664.177885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.177885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.736572 (E_RNA) where: Base-Base interactions energy: -467.556 where: short stacking energy: -188.037 Base-Backbone interact. energy: -0.357 local terms energy: -196.823363 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -792.997062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.997062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.335453 (E_RNA) where: Base-Base interactions energy: -552.849 where: short stacking energy: -239.632 Base-Backbone interact. energy: -1.080 local terms energy: -239.406497 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -780.185991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.185991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.104658 (E_RNA) where: Base-Base interactions energy: -553.240 where: short stacking energy: -228.905 Base-Backbone interact. energy: -0.742 local terms energy: -227.122203 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -69.420 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -745.054174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.054174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.493528 (E_RNA) where: Base-Base interactions energy: -541.126 where: short stacking energy: -225.515 Base-Backbone interact. energy: -1.240 local terms energy: -203.127840 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -66.793 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -732.929092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.929092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.321432 (E_RNA) where: Base-Base interactions energy: -519.786 where: short stacking energy: -212.565 Base-Backbone interact. energy: -0.151 local terms energy: -213.384631 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -59.218 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -714.695468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.695468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.912809 (E_RNA) where: Base-Base interactions energy: -514.079 where: short stacking energy: -202.250 Base-Backbone interact. energy: -0.415 local terms energy: -200.418665 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.217 (S_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: 357 Temperature: 1.150000 Total energy: -722.412881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.412881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.695934 (E_RNA) where: Base-Base interactions energy: -511.451 where: short stacking energy: -212.915 Base-Backbone interact. energy: -0.395 local terms energy: -211.850146 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -59.541 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: 357 Temperature: 1.200000 Total energy: -713.623501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.623501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.117379 (E_RNA) where: Base-Base interactions energy: -507.594 where: short stacking energy: -206.039 Base-Backbone interact. energy: -0.014 local terms energy: -206.508719 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -58.272 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -692.429548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.429548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.525779 (E_RNA) where: Base-Base interactions energy: -488.987 where: short stacking energy: -196.044 Base-Backbone interact. energy: 0.022 local terms energy: -203.561328 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 0.096 (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: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -670.155723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.155723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.612316 (E_RNA) where: Base-Base interactions energy: -470.492 where: short stacking energy: -183.050 Base-Backbone interact. energy: -0.943 local terms energy: -199.176954 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -672.879600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.879600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.523702 (E_RNA) where: Base-Base interactions energy: -481.334 where: short stacking energy: -202.513 Base-Backbone interact. energy: -0.066 local terms energy: -192.123526 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -57.271 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -806.947076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.947076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.147480 (E_RNA) where: Base-Base interactions energy: -565.702 where: short stacking energy: -236.715 Base-Backbone interact. energy: -0.531 local terms energy: -240.914856 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -70.776 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -781.096748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.096748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.045512 (E_RNA) where: Base-Base interactions energy: -545.834 where: short stacking energy: -231.847 Base-Backbone interact. energy: -0.783 local terms energy: -235.427709 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -68.360 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -750.917632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.917632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.202986 (E_RNA) where: Base-Base interactions energy: -544.295 where: short stacking energy: -229.770 Base-Backbone interact. energy: -0.022 local terms energy: -206.886061 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -747.927471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.927471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.559791 (E_RNA) where: Base-Base interactions energy: -522.513 where: short stacking energy: -215.506 Base-Backbone interact. energy: -0.142 local terms energy: -225.905182 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -716.775988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.775988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.368130 (E_RNA) where: Base-Base interactions energy: -513.242 where: short stacking energy: -200.339 Base-Backbone interact. energy: -1.464 local terms energy: -202.661620 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -53.962 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -722.892806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.892806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.200303 (E_RNA) where: Base-Base interactions energy: -517.636 where: short stacking energy: -206.826 Base-Backbone interact. energy: 0.343 local terms energy: -205.907531 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -716.670307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.670307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.847006 (E_RNA) where: Base-Base interactions energy: -512.633 where: short stacking energy: -197.298 Base-Backbone interact. energy: -0.445 local terms energy: -203.769046 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -695.118697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.118697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.387609 (E_RNA) where: Base-Base interactions energy: -494.067 where: short stacking energy: -191.270 Base-Backbone interact. energy: -0.146 local terms energy: -201.174496 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -674.871984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.871984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.019984 (E_RNA) where: Base-Base interactions energy: -490.975 where: short stacking energy: -211.065 Base-Backbone interact. energy: -0.069 local terms energy: -184.976940 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -58.253 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: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -662.463240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.463240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.057652 (E_RNA) where: Base-Base interactions energy: -476.269 where: short stacking energy: -194.204 Base-Backbone interact. energy: -0.428 local terms energy: -186.360911 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -782.661543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.661543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.994052 (E_RNA) where: Base-Base interactions energy: -548.802 where: short stacking energy: -227.920 Base-Backbone interact. energy: -0.224 local terms energy: -233.968080 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -68.591 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -770.221373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.221373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.446313 (E_RNA) where: Base-Base interactions energy: -538.576 where: short stacking energy: -220.030 Base-Backbone interact. energy: -0.203 local terms energy: -231.667264 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -66.766 Dist. restrs. and SS energy: 0.225 (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: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -769.857813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.857813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.204890 (E_RNA) where: Base-Base interactions energy: -540.866 where: short stacking energy: -221.850 Base-Backbone interact. energy: -1.170 local terms energy: -228.168353 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -750.243334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.243334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.961980 (E_RNA) where: Base-Base interactions energy: -535.720 where: short stacking energy: -207.475 Base-Backbone interact. energy: -0.791 local terms energy: -214.450592 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -66.069 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -727.302594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.302594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.180821 (E_RNA) where: Base-Base interactions energy: -523.415 where: short stacking energy: -205.736 Base-Backbone interact. energy: -1.292 local terms energy: -203.474156 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -705.995567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.995567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.081505 (E_RNA) where: Base-Base interactions energy: -506.788 where: short stacking energy: -197.527 Base-Backbone interact. energy: -0.336 local terms energy: -198.956768 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -57.128 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -712.319679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.319679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.240354 (E_RNA) where: Base-Base interactions energy: -515.750 where: short stacking energy: -210.895 Base-Backbone interact. energy: -0.326 local terms energy: -197.165105 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -693.457215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.457215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.683018 (E_RNA) where: Base-Base interactions energy: -491.251 where: short stacking energy: -186.326 Base-Backbone interact. energy: 1.021 local terms energy: -204.452926 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -671.419575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.419575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.966608 (E_RNA) where: Base-Base interactions energy: -481.607 where: short stacking energy: -196.121 Base-Backbone interact. energy: -1.193 local terms energy: -189.166904 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -674.776971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.776971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.691852 (E_RNA) where: Base-Base interactions energy: -488.165 where: short stacking energy: -186.309 Base-Backbone interact. energy: -0.897 local terms energy: -186.629358 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -778.539499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.539499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.956048 (E_RNA) where: Base-Base interactions energy: -553.930 where: short stacking energy: -217.506 Base-Backbone interact. energy: -0.446 local terms energy: -224.579181 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -60.340 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -773.231050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.231050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.811574 (E_RNA) where: Base-Base interactions energy: -545.085 where: short stacking energy: -236.222 Base-Backbone interact. energy: -1.062 local terms energy: -227.664821 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -750.101380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.101380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.557405 (E_RNA) where: Base-Base interactions energy: -529.280 where: short stacking energy: -229.028 Base-Backbone interact. energy: -0.677 local terms energy: -220.601120 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -762.189760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.189760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.565451 (E_RNA) where: Base-Base interactions energy: -543.334 where: short stacking energy: -221.534 Base-Backbone interact. energy: -0.235 local terms energy: -218.995756 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -721.196915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.196915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.564846 (E_RNA) where: Base-Base interactions energy: -514.025 where: short stacking energy: -202.175 Base-Backbone interact. energy: -0.030 local terms energy: -207.509710 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -59.874 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -700.190560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.190560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.939334 (E_RNA) where: Base-Base interactions energy: -514.235 where: short stacking energy: -206.907 Base-Backbone interact. energy: -0.055 local terms energy: -186.648775 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -54.748 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: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -706.336739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.336739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.024031 (E_RNA) where: Base-Base interactions energy: -510.129 where: short stacking energy: -208.872 Base-Backbone interact. energy: -0.322 local terms energy: -196.572957 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -58.739 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -688.036116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.036116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.684618 (E_RNA) where: Base-Base interactions energy: -494.345 where: short stacking energy: -191.534 Base-Backbone interact. energy: 0.915 local terms energy: -195.254813 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -60.107 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -676.133125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.133125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.623469 (E_RNA) where: Base-Base interactions energy: -475.488 where: short stacking energy: -183.951 Base-Backbone interact. energy: -0.107 local terms energy: -201.029131 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -670.239839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.239839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.820413 (E_RNA) where: Base-Base interactions energy: -494.983 where: short stacking energy: -199.018 Base-Backbone interact. energy: -0.533 local terms energy: -175.304391 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -780.747548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.747548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.437194 (E_RNA) where: Base-Base interactions energy: -540.100 where: short stacking energy: -216.053 Base-Backbone interact. energy: -0.237 local terms energy: -241.099674 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -775.081303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.081303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.550717 (E_RNA) where: Base-Base interactions energy: -549.427 where: short stacking energy: -230.085 Base-Backbone interact. energy: -0.156 local terms energy: -225.967392 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -66.738 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -753.015911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.015911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.505993 (E_RNA) where: Base-Base interactions energy: -538.748 where: short stacking energy: -225.534 Base-Backbone interact. energy: -0.797 local terms energy: -213.960868 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -63.745 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -761.803415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.803415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.210998 (E_RNA) where: Base-Base interactions energy: -536.881 where: short stacking energy: -227.959 Base-Backbone interact. energy: -0.370 local terms energy: -224.960354 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -722.777735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.777735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.009345 (E_RNA) where: Base-Base interactions energy: -520.157 where: short stacking energy: -201.886 Base-Backbone interact. energy: -0.293 local terms energy: -202.559483 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -55.016 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -717.633219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.633219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.714699 (E_RNA) where: Base-Base interactions energy: -501.153 where: short stacking energy: -204.227 Base-Backbone interact. energy: -2.011 local terms energy: -215.551440 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -706.654832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.654832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.968705 (E_RNA) where: Base-Base interactions energy: -508.343 where: short stacking energy: -202.662 Base-Backbone interact. energy: -0.393 local terms energy: -198.232014 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -704.096187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.096187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.313234 (E_RNA) where: Base-Base interactions energy: -511.710 where: short stacking energy: -207.833 Base-Backbone interact. energy: -0.336 local terms energy: -192.266663 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 0.217 (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: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -679.536458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.536458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.698079 (E_RNA) where: Base-Base interactions energy: -479.414 where: short stacking energy: -195.494 Base-Backbone interact. energy: -0.033 local terms energy: -201.251238 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -661.248375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.248375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.298957 (E_RNA) where: Base-Base interactions energy: -480.096 where: short stacking energy: -195.571 Base-Backbone interact. energy: -0.493 local terms energy: -181.709785 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -784.101142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.101142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.037807 (E_RNA) where: Base-Base interactions energy: -541.112 where: short stacking energy: -213.769 Base-Backbone interact. energy: -0.767 local terms energy: -243.158455 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -792.178944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.178944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.323501 (E_RNA) where: Base-Base interactions energy: -550.363 where: short stacking energy: -231.415 Base-Backbone interact. energy: -0.885 local terms energy: -241.075128 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -71.780 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -766.951102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.951102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.392980 (E_RNA) where: Base-Base interactions energy: -532.638 where: short stacking energy: -223.540 Base-Backbone interact. energy: -1.194 local terms energy: -233.561492 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -70.802 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -753.214286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.214286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.786622 (E_RNA) where: Base-Base interactions energy: -545.534 where: short stacking energy: -233.959 Base-Backbone interact. energy: -1.531 local terms energy: -206.721604 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -725.834217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.834217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.903615 (E_RNA) where: Base-Base interactions energy: -505.362 where: short stacking energy: -218.456 Base-Backbone interact. energy: -0.077 local terms energy: -221.465415 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -730.717493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.717493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.182844 (E_RNA) where: Base-Base interactions energy: -529.541 where: short stacking energy: -219.375 Base-Backbone interact. energy: 0.501 local terms energy: -202.143141 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -706.141956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.141956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.647253 (E_RNA) where: Base-Base interactions energy: -516.614 where: short stacking energy: -211.295 Base-Backbone interact. energy: -0.017 local terms energy: -190.016317 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -700.073350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.073350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.503324 (E_RNA) where: Base-Base interactions energy: -515.272 where: short stacking energy: -212.685 Base-Backbone interact. energy: -0.293 local terms energy: -184.938345 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -60.436 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -677.651347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.651347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.638064 (E_RNA) where: Base-Base interactions energy: -496.991 where: short stacking energy: -205.314 Base-Backbone interact. energy: -0.018 local terms energy: -181.629469 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -672.141837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.141837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.420913 (E_RNA) where: Base-Base interactions energy: -472.918 where: short stacking energy: -192.501 Base-Backbone interact. energy: 0.979 local terms energy: -201.481425 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -800.863885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.863885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.303412 (E_RNA) where: Base-Base interactions energy: -554.803 where: short stacking energy: -245.076 Base-Backbone interact. energy: -0.421 local terms energy: -246.079218 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -71.346 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -771.361343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.361343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.709803 (E_RNA) where: Base-Base interactions energy: -540.893 where: short stacking energy: -228.102 Base-Backbone interact. energy: -0.912 local terms energy: -229.905036 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -774.660695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.660695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.980187 (E_RNA) where: Base-Base interactions energy: -544.283 where: short stacking energy: -229.058 Base-Backbone interact. energy: 0.267 local terms energy: -230.963620 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -68.508 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -752.181926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.181926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.698933 (E_RNA) where: Base-Base interactions energy: -531.697 where: short stacking energy: -219.650 Base-Backbone interact. energy: 0.014 local terms energy: -221.016659 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -745.468352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.468352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.732637 (E_RNA) where: Base-Base interactions energy: -531.737 where: short stacking energy: -209.690 Base-Backbone interact. energy: -0.424 local terms energy: -213.571844 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -62.304 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -710.916716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.916716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.400535 (E_RNA) where: Base-Base interactions energy: -499.043 where: short stacking energy: -207.394 Base-Backbone interact. energy: -0.554 local terms energy: -211.803359 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -62.757 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -702.624521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.624521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.011057 (E_RNA) where: Base-Base interactions energy: -505.354 where: short stacking energy: -208.893 Base-Backbone interact. energy: -0.231 local terms energy: -197.426154 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -694.691000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.691000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.217604 (E_RNA) where: Base-Base interactions energy: -490.157 where: short stacking energy: -200.677 Base-Backbone interact. energy: -0.922 local terms energy: -204.138208 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -668.427540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.427540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.979893 (E_RNA) where: Base-Base interactions energy: -476.839 where: short stacking energy: -196.697 Base-Backbone interact. energy: -0.652 local terms energy: -192.489742 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -55.693 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: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -663.356673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.356673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.297493 (E_RNA) where: Base-Base interactions energy: -472.968 where: short stacking energy: -185.176 Base-Backbone interact. energy: -2.591 local terms energy: -188.737914 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -781.077968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.077968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.262707 (E_RNA) where: Base-Base interactions energy: -546.593 where: short stacking energy: -212.835 Base-Backbone interact. energy: -0.368 local terms energy: -234.302347 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -771.962526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.962526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.276993 (E_RNA) where: Base-Base interactions energy: -530.965 where: short stacking energy: -224.694 Base-Backbone interact. energy: 2.149 local terms energy: -243.460943 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -70.210 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -773.292277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.292277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.560561 (E_RNA) where: Base-Base interactions energy: -549.598 where: short stacking energy: -218.708 Base-Backbone interact. energy: -1.085 local terms energy: -222.876820 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -65.197 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -755.320705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.320705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.854151 (E_RNA) where: Base-Base interactions energy: -518.957 where: short stacking energy: -212.107 Base-Backbone interact. energy: 0.051 local terms energy: -236.947658 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -67.567 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -722.948639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.948639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.485173 (E_RNA) where: Base-Base interactions energy: -517.682 where: short stacking energy: -214.711 Base-Backbone interact. energy: 0.714 local terms energy: -206.517457 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -726.082074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.082074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.699429 (E_RNA) where: Base-Base interactions energy: -516.365 where: short stacking energy: -214.450 Base-Backbone interact. energy: -1.405 local terms energy: -208.929884 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -714.400766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.400766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.143934 (E_RNA) where: Base-Base interactions energy: -515.814 where: short stacking energy: -208.493 Base-Backbone interact. energy: -0.265 local terms energy: -199.064355 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -700.724172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.724172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.948503 (E_RNA) where: Base-Base interactions energy: -506.642 where: short stacking energy: -201.936 Base-Backbone interact. energy: -0.080 local terms energy: -194.226581 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -673.652345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.652345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.915935 (E_RNA) where: Base-Base interactions energy: -498.304 where: short stacking energy: -196.265 Base-Backbone interact. energy: 0.206 local terms energy: -175.817274 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -690.081116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.081116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.420231 (E_RNA) where: Base-Base interactions energy: -485.887 where: short stacking energy: -179.292 Base-Backbone interact. energy: -0.103 local terms energy: -204.430686 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -783.431539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.431539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.744723 (E_RNA) where: Base-Base interactions energy: -552.279 where: short stacking energy: -229.903 Base-Backbone interact. energy: -0.795 local terms energy: -230.671064 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -71.368 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -768.482703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.482703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.894062 (E_RNA) where: Base-Base interactions energy: -540.566 where: short stacking energy: -215.999 Base-Backbone interact. energy: -0.072 local terms energy: -228.256202 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -64.876 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -757.279490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.279490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.682263 (E_RNA) where: Base-Base interactions energy: -538.452 where: short stacking energy: -207.087 Base-Backbone interact. energy: -0.965 local terms energy: -218.265976 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -733.785104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.785104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.076922 (E_RNA) where: Base-Base interactions energy: -528.686 where: short stacking energy: -220.930 Base-Backbone interact. energy: -0.508 local terms energy: -204.883846 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -722.797847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.797847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.421163 (E_RNA) where: Base-Base interactions energy: -508.619 where: short stacking energy: -204.689 Base-Backbone interact. energy: -0.910 local terms energy: -213.891906 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -708.949668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.949668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.352258 (E_RNA) where: Base-Base interactions energy: -503.172 where: short stacking energy: -209.577 Base-Backbone interact. energy: -1.306 local terms energy: -204.874385 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -59.413 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -705.724624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.724624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.783820 (E_RNA) where: Base-Base interactions energy: -494.228 where: short stacking energy: -202.234 Base-Backbone interact. energy: -1.443 local terms energy: -211.113596 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -59.759 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: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -684.353973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.353973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.686070 (E_RNA) where: Base-Base interactions energy: -489.874 where: short stacking energy: -193.390 Base-Backbone interact. energy: 0.096 local terms energy: -194.907882 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -56.314 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -647.450048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.450048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.813048 (E_RNA) where: Base-Base interactions energy: -463.168 where: short stacking energy: -188.092 Base-Backbone interact. energy: -0.396 local terms energy: -185.248287 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -50.186 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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -663.830594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.830594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.287670 (E_RNA) where: Base-Base interactions energy: -467.293 where: short stacking energy: -179.990 Base-Backbone interact. energy: -1.073 local terms energy: -196.921184 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -55.411 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: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -774.319286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.319286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.426207 (E_RNA) where: Base-Base interactions energy: -546.379 where: short stacking energy: -231.286 Base-Backbone interact. energy: -0.460 local terms energy: -227.587822 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -66.576 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -768.553908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.553908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.976463 (E_RNA) where: Base-Base interactions energy: -533.085 where: short stacking energy: -216.753 Base-Backbone interact. energy: -0.416 local terms energy: -235.475845 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -66.145 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -743.676676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.676676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.314833 (E_RNA) where: Base-Base interactions energy: -533.326 where: short stacking energy: -205.552 Base-Backbone interact. energy: -0.359 local terms energy: -210.629993 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -743.527352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.527352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.194823 (E_RNA) where: Base-Base interactions energy: -528.923 where: short stacking energy: -206.678 Base-Backbone interact. energy: -0.113 local terms energy: -215.159169 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -733.146300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.146300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.516347 (E_RNA) where: Base-Base interactions energy: -534.280 where: short stacking energy: -213.877 Base-Backbone interact. energy: -0.314 local terms energy: -198.922371 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -64.720 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -719.190461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.190461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.707759 (E_RNA) where: Base-Base interactions energy: -515.548 where: short stacking energy: -208.574 Base-Backbone interact. energy: 0.066 local terms energy: -204.226420 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -698.196252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.196252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.516100 (E_RNA) where: Base-Base interactions energy: -505.404 where: short stacking energy: -199.641 Base-Backbone interact. energy: -0.428 local terms energy: -192.683579 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -690.655743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.655743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.127796 (E_RNA) where: Base-Base interactions energy: -485.798 where: short stacking energy: -194.896 Base-Backbone interact. energy: -0.313 local terms energy: -205.016828 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -59.892 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -680.871541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.871541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.161497 (E_RNA) where: Base-Base interactions energy: -507.400 where: short stacking energy: -198.230 Base-Backbone interact. energy: -0.321 local terms energy: -173.440006 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -640.586953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.586953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.781938 (E_RNA) where: Base-Base interactions energy: -454.062 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.950 local terms energy: -187.769550 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -48.438 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: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -788.574418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.574418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.700303 (E_RNA) where: Base-Base interactions energy: -563.034 where: short stacking energy: -238.277 Base-Backbone interact. energy: -0.172 local terms energy: -225.494313 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -776.642123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.642123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.243354 (E_RNA) where: Base-Base interactions energy: -543.559 where: short stacking energy: -226.591 Base-Backbone interact. energy: -0.166 local terms energy: -233.517910 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -753.064125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.064125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.742069 (E_RNA) where: Base-Base interactions energy: -531.750 where: short stacking energy: -218.684 Base-Backbone interact. energy: -0.331 local terms energy: -221.660591 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -68.318 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: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -730.574890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.574890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.914221 (E_RNA) where: Base-Base interactions energy: -518.745 where: short stacking energy: -213.029 Base-Backbone interact. energy: -1.466 local terms energy: -210.703325 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -741.175447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.175447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.358014 (E_RNA) where: Base-Base interactions energy: -529.803 where: short stacking energy: -212.311 Base-Backbone interact. energy: -1.257 local terms energy: -210.298056 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -722.988043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.988043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.497880 (E_RNA) where: Base-Base interactions energy: -513.023 where: short stacking energy: -210.919 Base-Backbone interact. energy: -0.152 local terms energy: -210.323118 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -60.757 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -707.753220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.753220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.203677 (E_RNA) where: Base-Base interactions energy: -501.352 where: short stacking energy: -200.325 Base-Backbone interact. energy: -0.554 local terms energy: -206.297641 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -689.899109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.899109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.328946 (E_RNA) where: Base-Base interactions energy: -495.569 where: short stacking energy: -204.460 Base-Backbone interact. energy: -0.477 local terms energy: -194.283301 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -677.085469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.085469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.110600 (E_RNA) where: Base-Base interactions energy: -482.773 where: short stacking energy: -190.412 Base-Backbone interact. energy: -0.197 local terms energy: -195.139815 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -644.674512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.674512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.237832 (E_RNA) where: Base-Base interactions energy: -462.915 where: short stacking energy: -181.738 Base-Backbone interact. energy: -0.391 local terms energy: -182.932321 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -50.025 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: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -790.247150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.247150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.765457 (E_RNA) where: Base-Base interactions energy: -554.641 where: short stacking energy: -229.241 Base-Backbone interact. energy: 0.836 local terms energy: -236.960538 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -70.315 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -776.835086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.835086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.116048 (E_RNA) where: Base-Base interactions energy: -541.786 where: short stacking energy: -219.294 Base-Backbone interact. energy: -0.482 local terms energy: -234.848198 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -764.980480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.980480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.614785 (E_RNA) where: Base-Base interactions energy: -537.373 where: short stacking energy: -221.670 Base-Backbone interact. energy: -1.380 local terms energy: -226.861688 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -68.351 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -752.337672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.337672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.818407 (E_RNA) where: Base-Base interactions energy: -536.413 where: short stacking energy: -216.163 Base-Backbone interact. energy: -0.369 local terms energy: -216.036505 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -724.574729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.574729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.748353 (E_RNA) where: Base-Base interactions energy: -510.213 where: short stacking energy: -214.472 Base-Backbone interact. energy: -0.582 local terms energy: -213.953277 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: 0.174 (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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -708.159766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.159766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.762422 (E_RNA) where: Base-Base interactions energy: -511.305 where: short stacking energy: -208.809 Base-Backbone interact. energy: -0.220 local terms energy: -197.237531 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -58.674 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -699.019138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.019138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.504929 (E_RNA) where: Base-Base interactions energy: -502.636 where: short stacking energy: -205.471 Base-Backbone interact. energy: -0.658 local terms energy: -196.211258 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -680.217974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.217974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.854514 (E_RNA) where: Base-Base interactions energy: -485.390 where: short stacking energy: -197.411 Base-Backbone interact. energy: -0.950 local terms energy: -194.513665 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -60.232 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -675.865472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.865472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.516877 (E_RNA) where: Base-Base interactions energy: -494.850 where: short stacking energy: -194.785 Base-Backbone interact. energy: -1.183 local terms energy: -180.483638 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -59.996 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -665.520933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.520933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.849440 (E_RNA) where: Base-Base interactions energy: -476.410 where: short stacking energy: -195.517 Base-Backbone interact. energy: -0.477 local terms energy: -189.962131 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -789.196712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.196712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.436950 (E_RNA) where: Base-Base interactions energy: -562.119 where: short stacking energy: -239.960 Base-Backbone interact. energy: -0.455 local terms energy: -226.862617 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -64.891 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -766.107863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.107863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.510067 (E_RNA) where: Base-Base interactions energy: -542.120 where: short stacking energy: -225.400 Base-Backbone interact. energy: -0.573 local terms energy: -223.816677 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -751.313296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.313296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.608951 (E_RNA) where: Base-Base interactions energy: -527.928 where: short stacking energy: -215.915 Base-Backbone interact. energy: -0.600 local terms energy: -223.080940 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -64.040 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -736.590474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.590474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.311110 (E_RNA) where: Base-Base interactions energy: -531.415 where: short stacking energy: -212.154 Base-Backbone interact. energy: -0.117 local terms energy: -205.778732 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -60.130 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -741.329839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.329839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.555794 (E_RNA) where: Base-Base interactions energy: -526.379 where: short stacking energy: -203.928 Base-Backbone interact. energy: -1.070 local terms energy: -214.106256 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -723.140594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.140594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.470128 (E_RNA) where: Base-Base interactions energy: -526.705 where: short stacking energy: -216.281 Base-Backbone interact. energy: -0.339 local terms energy: -196.425937 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -62.614 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -697.598064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.598064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.711834 (E_RNA) where: Base-Base interactions energy: -493.593 where: short stacking energy: -202.586 Base-Backbone interact. energy: -0.204 local terms energy: -204.914288 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -64.036 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -683.942122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.942122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.410355 (E_RNA) where: Base-Base interactions energy: -498.841 where: short stacking energy: -192.058 Base-Backbone interact. energy: -0.260 local terms energy: -185.309098 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -679.728372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.728372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.006843 (E_RNA) where: Base-Base interactions energy: -482.310 where: short stacking energy: -202.270 Base-Backbone interact. energy: -0.458 local terms energy: -197.239443 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -660.098612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.098612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.289523 (E_RNA) where: Base-Base interactions energy: -493.379 where: short stacking energy: -184.576 Base-Backbone interact. energy: -0.110 local terms energy: -166.800858 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.191 (S_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: 370 Temperature: 0.900000 Total energy: -786.546428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.546428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.828384 (E_RNA) where: Base-Base interactions energy: -562.546 where: short stacking energy: -239.831 Base-Backbone interact. energy: -0.644 local terms energy: -223.637837 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -64.821 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -782.571353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.571353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.820672 (E_RNA) where: Base-Base interactions energy: -553.414 where: short stacking energy: -226.077 Base-Backbone interact. energy: -0.679 local terms energy: -228.728389 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -745.714548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.714548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.061440 (E_RNA) where: Base-Base interactions energy: -533.217 where: short stacking energy: -218.398 Base-Backbone interact. energy: -0.108 local terms energy: -212.736766 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -64.024 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -739.632570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.632570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.334959 (E_RNA) where: Base-Base interactions energy: -532.911 where: short stacking energy: -200.289 Base-Backbone interact. energy: -0.055 local terms energy: -207.369534 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -719.910862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.910862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.307985 (E_RNA) where: Base-Base interactions energy: -520.377 where: short stacking energy: -211.504 Base-Backbone interact. energy: -0.818 local terms energy: -199.113573 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -707.483801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.483801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.872113 (E_RNA) where: Base-Base interactions energy: -519.075 where: short stacking energy: -211.339 Base-Backbone interact. energy: -1.888 local terms energy: -186.908472 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -694.305420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.305420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.058784 (E_RNA) where: Base-Base interactions energy: -499.228 where: short stacking energy: -206.252 Base-Backbone interact. energy: 0.689 local terms energy: -196.519740 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -57.426 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -683.939189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.939189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.149214 (E_RNA) where: Base-Base interactions energy: -484.842 where: short stacking energy: -187.444 Base-Backbone interact. energy: 0.603 local terms energy: -200.909871 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -677.656098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.656098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.044053 (E_RNA) where: Base-Base interactions energy: -488.741 where: short stacking energy: -197.891 Base-Backbone interact. energy: -0.730 local terms energy: -188.573150 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -673.220612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.220612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.789905 (E_RNA) where: Base-Base interactions energy: -482.739 where: short stacking energy: -188.794 Base-Backbone interact. energy: -0.132 local terms energy: -190.919562 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -56.848 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -776.820604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.820604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.013796 (E_RNA) where: Base-Base interactions energy: -552.257 where: short stacking energy: -223.648 Base-Backbone interact. energy: -0.408 local terms energy: -224.349068 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -64.121 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -774.518704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.518704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.703860 (E_RNA) where: Base-Base interactions energy: -560.013 where: short stacking energy: -240.476 Base-Backbone interact. energy: 0.174 local terms energy: -214.864558 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -743.758450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.758450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.221927 (E_RNA) where: Base-Base interactions energy: -523.046 where: short stacking energy: -211.384 Base-Backbone interact. energy: -0.256 local terms energy: -220.919818 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -732.352344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.352344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.580633 (E_RNA) where: Base-Base interactions energy: -521.735 where: short stacking energy: -217.340 Base-Backbone interact. energy: -0.510 local terms energy: -210.335844 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -740.115143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.115143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.462531 (E_RNA) where: Base-Base interactions energy: -518.639 where: short stacking energy: -216.837 Base-Backbone interact. energy: -0.201 local terms energy: -221.622815 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -699.038447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.038447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.504694 (E_RNA) where: Base-Base interactions energy: -516.265 where: short stacking energy: -203.538 Base-Backbone interact. energy: -0.131 local terms energy: -183.108995 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -694.004896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.004896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.838945 (E_RNA) where: Base-Base interactions energy: -497.492 where: short stacking energy: -201.090 Base-Backbone interact. energy: -0.651 local terms energy: -196.696006 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -687.522849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.522849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.262397 (E_RNA) where: Base-Base interactions energy: -489.431 where: short stacking energy: -184.475 Base-Backbone interact. energy: 0.938 local terms energy: -199.769582 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -674.868046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.868046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.369625 (E_RNA) where: Base-Base interactions energy: -495.160 where: short stacking energy: -197.590 Base-Backbone interact. energy: -0.535 local terms energy: -179.674970 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -54.783 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -654.353617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.353617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.048605 (E_RNA) where: Base-Base interactions energy: -462.543 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.571 local terms energy: -191.935218 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -777.368482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.368482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.714832 (E_RNA) where: Base-Base interactions energy: -553.952 where: short stacking energy: -232.712 Base-Backbone interact. energy: -0.678 local terms energy: -223.085120 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -65.280 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -766.147252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.147252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.434310 (E_RNA) where: Base-Base interactions energy: -539.412 where: short stacking energy: -222.532 Base-Backbone interact. energy: 0.185 local terms energy: -227.207479 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -61.571 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -747.297269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.297269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.196803 (E_RNA) where: Base-Base interactions energy: -529.054 where: short stacking energy: -220.873 Base-Backbone interact. energy: -0.231 local terms energy: -218.911569 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -734.475038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.475038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.666941 (E_RNA) where: Base-Base interactions energy: -518.746 where: short stacking energy: -213.197 Base-Backbone interact. energy: 0.488 local terms energy: -216.409789 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -726.324816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.324816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.983997 (E_RNA) where: Base-Base interactions energy: -510.648 where: short stacking energy: -210.324 Base-Backbone interact. energy: -1.171 local terms energy: -215.164845 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -65.618 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -719.322630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.322630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.408396 (E_RNA) where: Base-Base interactions energy: -517.060 where: short stacking energy: -210.645 Base-Backbone interact. energy: -0.931 local terms energy: -202.417640 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -707.090628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.090628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.878508 (E_RNA) where: Base-Base interactions energy: -501.189 where: short stacking energy: -205.519 Base-Backbone interact. energy: -0.557 local terms energy: -206.132171 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -59.479 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -690.051080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.051080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.546456 (E_RNA) where: Base-Base interactions energy: -491.036 where: short stacking energy: -196.759 Base-Backbone interact. energy: -0.015 local terms energy: -199.495559 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -59.070 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -670.815608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.815608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.573098 (E_RNA) where: Base-Base interactions energy: -467.632 where: short stacking energy: -189.669 Base-Backbone interact. energy: 0.041 local terms energy: -203.981927 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -662.071872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.071872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.442148 (E_RNA) where: Base-Base interactions energy: -471.229 where: short stacking energy: -182.616 Base-Backbone interact. energy: -0.170 local terms energy: -191.043724 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -60.447 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -784.884239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.884239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.297801 (E_RNA) where: Base-Base interactions energy: -553.462 where: short stacking energy: -228.576 Base-Backbone interact. energy: -0.122 local terms energy: -231.713364 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -66.368 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -782.065708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.065708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.521242 (E_RNA) where: Base-Base interactions energy: -563.560 where: short stacking energy: -239.034 Base-Backbone interact. energy: 1.010 local terms energy: -219.971184 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -759.638626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.638626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.069185 (E_RNA) where: Base-Base interactions energy: -531.661 where: short stacking energy: -224.240 Base-Backbone interact. energy: -0.187 local terms energy: -228.220967 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -737.283728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.283728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.828196 (E_RNA) where: Base-Base interactions energy: -532.559 where: short stacking energy: -213.230 Base-Backbone interact. energy: -0.180 local terms energy: -205.089278 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -721.884561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.884561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.221871 (E_RNA) where: Base-Base interactions energy: -512.559 where: short stacking energy: -200.257 Base-Backbone interact. energy: -1.225 local terms energy: -208.437822 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -57.744 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -722.489478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.489478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.089431 (E_RNA) where: Base-Base interactions energy: -513.144 where: short stacking energy: -226.014 Base-Backbone interact. energy: 0.745 local terms energy: -210.690659 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -62.039 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -702.646263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.646263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.005113 (E_RNA) where: Base-Base interactions energy: -506.038 where: short stacking energy: -209.611 Base-Backbone interact. energy: -0.169 local terms energy: -196.798101 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -687.251608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.251608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.906910 (E_RNA) where: Base-Base interactions energy: -496.652 where: short stacking energy: -201.657 Base-Backbone interact. energy: -0.096 local terms energy: -191.159372 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -676.201766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.201766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.678072 (E_RNA) where: Base-Base interactions energy: -480.453 where: short stacking energy: -191.816 Base-Backbone interact. energy: -0.170 local terms energy: -196.054605 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -56.307 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -653.639108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.639108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.182736 (E_RNA) where: Base-Base interactions energy: -461.840 where: short stacking energy: -174.832 Base-Backbone interact. energy: -0.107 local terms energy: -192.236466 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -784.976436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.976436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.215850 (E_RNA) where: Base-Base interactions energy: -557.368 where: short stacking energy: -226.029 Base-Backbone interact. energy: -1.178 local terms energy: -226.669943 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -775.244670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.244670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.400840 (E_RNA) where: Base-Base interactions energy: -545.337 where: short stacking energy: -221.403 Base-Backbone interact. energy: 0.824 local terms energy: -230.887759 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -64.922 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -760.385174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.385174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.747224 (E_RNA) where: Base-Base interactions energy: -527.237 where: short stacking energy: -216.463 Base-Backbone interact. energy: -0.862 local terms energy: -232.647803 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -67.191 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -731.394729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.394729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.952196 (E_RNA) where: Base-Base interactions energy: -507.730 where: short stacking energy: -207.995 Base-Backbone interact. energy: -0.894 local terms energy: -223.327836 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -721.053217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.053217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.786495 (E_RNA) where: Base-Base interactions energy: -499.164 where: short stacking energy: -208.521 Base-Backbone interact. energy: -0.368 local terms energy: -223.254179 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -61.893 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: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -722.665097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.665097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.118809 (E_RNA) where: Base-Base interactions energy: -512.798 where: short stacking energy: -212.135 Base-Backbone interact. energy: -0.056 local terms energy: -210.264956 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -689.564743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.564743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.733191 (E_RNA) where: Base-Base interactions energy: -499.874 where: short stacking energy: -192.940 Base-Backbone interact. energy: -0.308 local terms energy: -189.551558 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -59.879 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -686.863903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.863903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.428132 (E_RNA) where: Base-Base interactions energy: -484.370 where: short stacking energy: -186.289 Base-Backbone interact. energy: -0.135 local terms energy: -202.923565 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -678.645935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.645935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.656069 (E_RNA) where: Base-Base interactions energy: -489.646 where: short stacking energy: -189.570 Base-Backbone interact. energy: 1.350 local terms energy: -191.360055 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -659.932127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.932127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.227107 (E_RNA) where: Base-Base interactions energy: -469.937 where: short stacking energy: -176.222 Base-Backbone interact. energy: -0.684 local terms energy: -190.605781 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -56.692 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: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -772.803501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.803501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.863704 (E_RNA) where: Base-Base interactions energy: -550.741 where: short stacking energy: -229.274 Base-Backbone interact. energy: -0.827 local terms energy: -221.295139 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -775.998105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.998105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.435206 (E_RNA) where: Base-Base interactions energy: -543.339 where: short stacking energy: -225.155 Base-Backbone interact. energy: -1.038 local terms energy: -232.057833 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -746.247727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.247727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.662369 (E_RNA) where: Base-Base interactions energy: -534.624 where: short stacking energy: -211.827 Base-Backbone interact. energy: -0.286 local terms energy: -211.752387 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -766.508311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.508311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.732698 (E_RNA) where: Base-Base interactions energy: -539.762 where: short stacking energy: -199.928 Base-Backbone interact. energy: 1.529 local terms energy: -228.499727 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -726.681273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.681273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.880414 (E_RNA) where: Base-Base interactions energy: -509.039 where: short stacking energy: -207.572 Base-Backbone interact. energy: -0.338 local terms energy: -217.503634 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -705.633471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.633471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.407590 (E_RNA) where: Base-Base interactions energy: -487.259 where: short stacking energy: -193.363 Base-Backbone interact. energy: -0.073 local terms energy: -219.075363 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -695.137848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.137848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.505407 (E_RNA) where: Base-Base interactions energy: -490.614 where: short stacking energy: -195.957 Base-Backbone interact. energy: -0.163 local terms energy: -204.728581 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -687.274037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.274037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.940479 (E_RNA) where: Base-Base interactions energy: -496.843 where: short stacking energy: -205.056 Base-Backbone interact. energy: -0.246 local terms energy: -190.851407 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -673.639514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.639514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.394607 (E_RNA) where: Base-Base interactions energy: -496.756 where: short stacking energy: -193.448 Base-Backbone interact. energy: -0.498 local terms energy: -177.140810 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -653.993760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.993760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.575965 (E_RNA) where: Base-Base interactions energy: -468.469 where: short stacking energy: -188.884 Base-Backbone interact. energy: -0.170 local terms energy: -185.937039 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -777.114046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.114046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.634468 (E_RNA) where: Base-Base interactions energy: -547.976 where: short stacking energy: -219.066 Base-Backbone interact. energy: -0.861 local terms energy: -228.797461 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -68.098 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -771.520810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.520810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.953050 (E_RNA) where: Base-Base interactions energy: -544.190 where: short stacking energy: -224.590 Base-Backbone interact. energy: -0.384 local terms energy: -227.378696 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -755.993077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.993077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.345734 (E_RNA) where: Base-Base interactions energy: -542.420 where: short stacking energy: -217.538 Base-Backbone interact. energy: -0.916 local terms energy: -213.010150 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -732.866081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.866081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.421829 (E_RNA) where: Base-Base interactions energy: -521.069 where: short stacking energy: -213.858 Base-Backbone interact. energy: 3.519 local terms energy: -215.871472 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -57.567 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -723.075288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.075288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.444508 (E_RNA) where: Base-Base interactions energy: -535.019 where: short stacking energy: -211.876 Base-Backbone interact. energy: 0.293 local terms energy: -188.718584 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -735.393412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.393412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.821805 (E_RNA) where: Base-Base interactions energy: -536.032 where: short stacking energy: -217.836 Base-Backbone interact. energy: -0.871 local terms energy: -198.918662 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -706.639368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.639368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.093580 (E_RNA) where: Base-Base interactions energy: -507.371 where: short stacking energy: -202.074 Base-Backbone interact. energy: -1.195 local terms energy: -198.527801 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -681.046764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.046764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.553009 (E_RNA) where: Base-Base interactions energy: -486.508 where: short stacking energy: -200.143 Base-Backbone interact. energy: -0.847 local terms energy: -194.198684 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -682.393693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.393693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.296752 (E_RNA) where: Base-Base interactions energy: -507.026 where: short stacking energy: -198.893 Base-Backbone interact. energy: -0.161 local terms energy: -176.109770 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -663.098126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.098126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.478739 (E_RNA) where: Base-Base interactions energy: -484.541 where: short stacking energy: -185.663 Base-Backbone interact. energy: 1.035 local terms energy: -179.972894 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -790.123276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.123276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.487838 (E_RNA) where: Base-Base interactions energy: -557.030 where: short stacking energy: -234.681 Base-Backbone interact. energy: -0.671 local terms energy: -232.786550 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -761.627719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.627719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.867191 (E_RNA) where: Base-Base interactions energy: -533.411 where: short stacking energy: -222.721 Base-Backbone interact. energy: -1.136 local terms energy: -227.319601 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -766.337547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.337547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.819798 (E_RNA) where: Base-Base interactions energy: -537.551 where: short stacking energy: -220.674 Base-Backbone interact. energy: -0.237 local terms energy: -229.031571 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -69.754 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -747.462470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.462470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.703750 (E_RNA) where: Base-Base interactions energy: -526.084 where: short stacking energy: -209.259 Base-Backbone interact. energy: -0.328 local terms energy: -221.291346 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -61.961 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -724.460537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.460537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.985182 (E_RNA) where: Base-Base interactions energy: -518.017 where: short stacking energy: -200.869 Base-Backbone interact. energy: -1.427 local terms energy: -205.541366 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -57.933 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -729.344973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.344973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.567630 (E_RNA) where: Base-Base interactions energy: -524.333 where: short stacking energy: -206.743 Base-Backbone interact. energy: -0.139 local terms energy: -205.095388 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -59.417 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -691.070097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.070097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.831200 (E_RNA) where: Base-Base interactions energy: -491.917 where: short stacking energy: -198.746 Base-Backbone interact. energy: -0.103 local terms energy: -199.810508 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -691.036659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.036659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.199785 (E_RNA) where: Base-Base interactions energy: -498.348 where: short stacking energy: -201.145 Base-Backbone interact. energy: 1.981 local terms energy: -195.832234 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -65.918 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: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -666.732272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.732272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.296312 (E_RNA) where: Base-Base interactions energy: -486.925 where: short stacking energy: -206.395 Base-Backbone interact. energy: -0.211 local terms energy: -180.159999 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -689.382772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.382772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.612078 (E_RNA) where: Base-Base interactions energy: -494.606 where: short stacking energy: -203.600 Base-Backbone interact. energy: -0.012 local terms energy: -194.993742 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -794.592257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.592257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.881256 (E_RNA) where: Base-Base interactions energy: -559.140 where: short stacking energy: -236.832 Base-Backbone interact. energy: -1.131 local terms energy: -234.610485 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -779.767613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.767613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.926588 (E_RNA) where: Base-Base interactions energy: -552.106 where: short stacking energy: -230.234 Base-Backbone interact. energy: -0.393 local terms energy: -227.427286 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -69.091 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -755.818161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.818161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.421445 (E_RNA) where: Base-Base interactions energy: -535.080 where: short stacking energy: -217.022 Base-Backbone interact. energy: -1.341 local terms energy: -219.999694 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -735.580095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.580095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.905274 (E_RNA) where: Base-Base interactions energy: -520.882 where: short stacking energy: -208.567 Base-Backbone interact. energy: -1.760 local terms energy: -213.262475 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -736.283796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.283796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.539702 (E_RNA) where: Base-Base interactions energy: -526.576 where: short stacking energy: -216.334 Base-Backbone interact. energy: -0.049 local terms energy: -209.914437 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: 0.256 (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: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -719.975806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.975806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.417068 (E_RNA) where: Base-Base interactions energy: -521.282 where: short stacking energy: -205.172 Base-Backbone interact. energy: -0.842 local terms energy: -198.293255 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -703.457391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.457391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.857792 (E_RNA) where: Base-Base interactions energy: -508.743 where: short stacking energy: -209.000 Base-Backbone interact. energy: 1.750 local terms energy: -196.863978 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -687.148314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.148314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.373849 (E_RNA) where: Base-Base interactions energy: -484.560 where: short stacking energy: -193.064 Base-Backbone interact. energy: -0.291 local terms energy: -203.523125 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -58.864 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -681.567384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.567384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.097591 (E_RNA) where: Base-Base interactions energy: -481.502 where: short stacking energy: -202.089 Base-Backbone interact. energy: -0.178 local terms energy: -200.418508 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -666.035699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.035699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.812502 (E_RNA) where: Base-Base interactions energy: -466.595 where: short stacking energy: -190.390 Base-Backbone interact. energy: -0.828 local terms energy: -199.390107 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -62.319 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -777.321590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.321590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.143687 (E_RNA) where: Base-Base interactions energy: -537.472 where: short stacking energy: -227.189 Base-Backbone interact. energy: -0.595 local terms energy: -240.076208 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -763.930755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.930755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.568696 (E_RNA) where: Base-Base interactions energy: -545.583 where: short stacking energy: -215.333 Base-Backbone interact. energy: -0.974 local terms energy: -218.012522 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -755.394666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.394666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.001511 (E_RNA) where: Base-Base interactions energy: -524.127 where: short stacking energy: -214.885 Base-Backbone interact. energy: -1.863 local terms energy: -230.011337 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -743.853439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.853439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.330260 (E_RNA) where: Base-Base interactions energy: -523.508 where: short stacking energy: -209.347 Base-Backbone interact. energy: -0.536 local terms energy: -220.286084 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -63.920 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -728.030748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.030748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.507271 (E_RNA) where: Base-Base interactions energy: -524.009 where: short stacking energy: -206.034 Base-Backbone interact. energy: -0.376 local terms energy: -204.121468 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -64.196 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -706.739803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.739803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.131818 (E_RNA) where: Base-Base interactions energy: -509.931 where: short stacking energy: -206.860 Base-Backbone interact. energy: 0.339 local terms energy: -197.539994 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -713.955781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.955781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.590624 (E_RNA) where: Base-Base interactions energy: -512.963 where: short stacking energy: -208.338 Base-Backbone interact. energy: 1.248 local terms energy: -202.874897 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -63.075 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -689.425221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.425221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.361560 (E_RNA) where: Base-Base interactions energy: -499.533 where: short stacking energy: -194.840 Base-Backbone interact. energy: -0.535 local terms energy: -190.293354 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -53.340 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -678.139469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.139469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.148265 (E_RNA) where: Base-Base interactions energy: -488.498 where: short stacking energy: -198.798 Base-Backbone interact. energy: -0.377 local terms energy: -190.273271 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -667.024437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.024437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.392310 (E_RNA) where: Base-Base interactions energy: -484.229 where: short stacking energy: -194.786 Base-Backbone interact. energy: -0.467 local terms energy: -182.696030 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -774.086992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.086992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.334126 (E_RNA) where: Base-Base interactions energy: -545.033 where: short stacking energy: -219.462 Base-Backbone interact. energy: -1.093 local terms energy: -228.207996 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -767.332707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.332707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.138386 (E_RNA) where: Base-Base interactions energy: -539.986 where: short stacking energy: -223.391 Base-Backbone interact. energy: -0.167 local terms energy: -227.985471 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -64.865 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -756.668531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.668531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.210291 (E_RNA) where: Base-Base interactions energy: -528.402 where: short stacking energy: -220.946 Base-Backbone interact. energy: -0.728 local terms energy: -228.080275 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -750.257821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.257821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.017126 (E_RNA) where: Base-Base interactions energy: -548.221 where: short stacking energy: -218.492 Base-Backbone interact. energy: 0.047 local terms energy: -202.843641 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -720.838837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.838837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.467014 (E_RNA) where: Base-Base interactions energy: -503.793 where: short stacking energy: -203.746 Base-Backbone interact. energy: -1.067 local terms energy: -216.607258 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -58.511 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -717.038563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.038563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.709912 (E_RNA) where: Base-Base interactions energy: -505.473 where: short stacking energy: -207.368 Base-Backbone interact. energy: 0.878 local terms energy: -213.114251 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -710.639686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.639686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.405324 (E_RNA) where: Base-Base interactions energy: -504.028 where: short stacking energy: -207.749 Base-Backbone interact. energy: -0.425 local terms energy: -206.952524 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -682.949226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.949226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.405926 (E_RNA) where: Base-Base interactions energy: -495.225 where: short stacking energy: -203.858 Base-Backbone interact. energy: -0.586 local terms energy: -187.595207 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -666.303099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.303099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.202803 (E_RNA) where: Base-Base interactions energy: -490.551 where: short stacking energy: -192.863 Base-Backbone interact. energy: 3.055 local terms energy: -179.706825 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -55.256 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -680.537322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.537322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.060915 (E_RNA) where: Base-Base interactions energy: -477.922 where: short stacking energy: -192.816 Base-Backbone interact. energy: -0.273 local terms energy: -202.865525 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -793.439367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.439367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.020808 (E_RNA) where: Base-Base interactions energy: -559.193 where: short stacking energy: -233.720 Base-Backbone interact. energy: -0.367 local terms energy: -234.460810 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -71.122 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -768.408204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.408204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.617135 (E_RNA) where: Base-Base interactions energy: -541.888 where: short stacking energy: -227.125 Base-Backbone interact. energy: -0.825 local terms energy: -225.904095 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -70.353 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -770.231708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.231708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.934263 (E_RNA) where: Base-Base interactions energy: -539.667 where: short stacking energy: -226.161 Base-Backbone interact. energy: 0.143 local terms energy: -231.409872 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -71.986 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -745.915793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.915793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.155021 (E_RNA) where: Base-Base interactions energy: -534.378 where: short stacking energy: -213.479 Base-Backbone interact. energy: -0.848 local terms energy: -210.928710 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -746.003669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.003669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.364034 (E_RNA) where: Base-Base interactions energy: -522.717 where: short stacking energy: -222.459 Base-Backbone interact. energy: -0.035 local terms energy: -223.611979 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -716.843241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.843241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.319155 (E_RNA) where: Base-Base interactions energy: -506.045 where: short stacking energy: -208.017 Base-Backbone interact. energy: -1.266 local terms energy: -210.007886 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -704.007838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.007838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.307182 (E_RNA) where: Base-Base interactions energy: -500.406 where: short stacking energy: -197.813 Base-Backbone interact. energy: -0.223 local terms energy: -203.677945 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -685.075519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.075519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.088244 (E_RNA) where: Base-Base interactions energy: -491.757 where: short stacking energy: -199.826 Base-Backbone interact. energy: 3.273 local terms energy: -197.604619 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -694.142740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.142740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.284841 (E_RNA) where: Base-Base interactions energy: -489.375 where: short stacking energy: -200.236 Base-Backbone interact. energy: -0.530 local terms energy: -205.380239 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -66.092 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -663.864815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.864815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.466663 (E_RNA) where: Base-Base interactions energy: -470.959 where: short stacking energy: -177.012 Base-Backbone interact. energy: -0.576 local terms energy: -192.931653 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -785.790694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.790694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.353658 (E_RNA) where: Base-Base interactions energy: -546.825 where: short stacking energy: -228.906 Base-Backbone interact. energy: -0.494 local terms energy: -239.034729 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -779.916634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.916634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.314356 (E_RNA) where: Base-Base interactions energy: -547.868 where: short stacking energy: -233.449 Base-Backbone interact. energy: -0.145 local terms energy: -232.300864 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -70.017 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -757.738754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.738754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.549205 (E_RNA) where: Base-Base interactions energy: -529.158 where: short stacking energy: -217.470 Base-Backbone interact. energy: -0.309 local terms energy: -229.082502 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -66.653 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: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -757.014329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.014329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.430047 (E_RNA) where: Base-Base interactions energy: -546.246 where: short stacking energy: -232.196 Base-Backbone interact. energy: -0.140 local terms energy: -211.044117 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -68.317 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -732.718073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.718073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.189853 (E_RNA) where: Base-Base interactions energy: -519.207 where: short stacking energy: -208.280 Base-Backbone interact. energy: -1.199 local terms energy: -212.784012 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -707.977936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.977936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.705864 (E_RNA) where: Base-Base interactions energy: -500.986 where: short stacking energy: -204.597 Base-Backbone interact. energy: 0.289 local terms energy: -208.008086 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -715.165156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.165156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.795563 (E_RNA) where: Base-Base interactions energy: -506.037 where: short stacking energy: -206.270 Base-Backbone interact. energy: -0.017 local terms energy: -209.741533 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -670.746221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.746221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.766947 (E_RNA) where: Base-Base interactions energy: -474.811 where: short stacking energy: -179.825 Base-Backbone interact. energy: 0.020 local terms energy: -196.976649 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -674.033551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.033551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.651228 (E_RNA) where: Base-Base interactions energy: -496.223 where: short stacking energy: -198.298 Base-Backbone interact. energy: 1.443 local terms energy: -179.871738 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -55.063 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -665.410716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.410716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.094210 (E_RNA) where: Base-Base interactions energy: -488.446 where: short stacking energy: -185.146 Base-Backbone interact. energy: -0.299 local terms energy: -177.349407 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -781.314464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.314464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.768289 (E_RNA) where: Base-Base interactions energy: -545.588 where: short stacking energy: -223.367 Base-Backbone interact. energy: -2.755 local terms energy: -233.425094 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -779.137108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.137108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.678647 (E_RNA) where: Base-Base interactions energy: -550.368 where: short stacking energy: -227.794 Base-Backbone interact. energy: -0.527 local terms energy: -228.783426 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -66.297 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -756.219673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.219673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.463079 (E_RNA) where: Base-Base interactions energy: -528.132 where: short stacking energy: -209.944 Base-Backbone interact. energy: -1.169 local terms energy: -227.162635 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -64.240 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -745.101433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.101433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.316122 (E_RNA) where: Base-Base interactions energy: -531.304 where: short stacking energy: -216.893 Base-Backbone interact. energy: -0.360 local terms energy: -213.651443 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -63.115 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -739.400497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.400497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.590729 (E_RNA) where: Base-Base interactions energy: -521.155 where: short stacking energy: -203.477 Base-Backbone interact. energy: -0.145 local terms energy: -218.291360 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -60.029 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -715.647110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.647110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.784491 (E_RNA) where: Base-Base interactions energy: -501.810 where: short stacking energy: -201.783 Base-Backbone interact. energy: 1.300 local terms energy: -215.274225 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -693.954451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.954451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.663087 (E_RNA) where: Base-Base interactions energy: -484.323 where: short stacking energy: -181.864 Base-Backbone interact. energy: -0.386 local terms energy: -209.953498 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -55.468 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -653.140329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.140329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.033908 (E_RNA) where: Base-Base interactions energy: -494.694 where: short stacking energy: -196.658 Base-Backbone interact. energy: -0.498 local terms energy: -160.842440 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -59.382 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -689.585729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.585729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.542631 (E_RNA) where: Base-Base interactions energy: -505.582 where: short stacking energy: -194.669 Base-Backbone interact. energy: -0.328 local terms energy: -184.632339 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -655.679588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.679588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.432810 (E_RNA) where: Base-Base interactions energy: -473.536 where: short stacking energy: -181.407 Base-Backbone interact. energy: -1.105 local terms energy: -181.791530 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -777.074183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.074183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.017961 (E_RNA) where: Base-Base interactions energy: -546.718 where: short stacking energy: -219.999 Base-Backbone interact. energy: -1.488 local terms energy: -229.811630 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -777.100959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.100959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.571886 (E_RNA) where: Base-Base interactions energy: -548.922 where: short stacking energy: -230.035 Base-Backbone interact. energy: -0.493 local terms energy: -228.156274 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -68.306 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -747.611125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.611125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.787562 (E_RNA) where: Base-Base interactions energy: -526.899 where: short stacking energy: -212.320 Base-Backbone interact. energy: -0.363 local terms energy: -220.525446 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -749.686442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.686442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.059841 (E_RNA) where: Base-Base interactions energy: -530.603 where: short stacking energy: -212.415 Base-Backbone interact. energy: -0.022 local terms energy: -219.435269 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -727.819589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.819589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.172711 (E_RNA) where: Base-Base interactions energy: -515.666 where: short stacking energy: -206.288 Base-Backbone interact. energy: -0.866 local terms energy: -211.640117 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -62.480 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -720.143001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.143001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.735407 (E_RNA) where: Base-Base interactions energy: -510.341 where: short stacking energy: -204.121 Base-Backbone interact. energy: 0.687 local terms energy: -211.080832 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -684.850641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.850641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.179912 (E_RNA) where: Base-Base interactions energy: -490.048 where: short stacking energy: -202.157 Base-Backbone interact. energy: -0.176 local terms energy: -194.955428 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -698.091136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.091136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.445241 (E_RNA) where: Base-Base interactions energy: -485.594 where: short stacking energy: -193.256 Base-Backbone interact. energy: -0.787 local terms energy: -212.064114 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -60.005 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -662.797500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.797500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.328758 (E_RNA) where: Base-Base interactions energy: -477.261 where: short stacking energy: -192.069 Base-Backbone interact. energy: 4.048 local terms energy: -190.116120 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -661.049943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.049943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.603443 (E_RNA) where: Base-Base interactions energy: -481.072 where: short stacking energy: -185.389 Base-Backbone interact. energy: -0.043 local terms energy: -180.488259 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -785.563989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.563989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.968637 (E_RNA) where: Base-Base interactions energy: -551.315 where: short stacking energy: -236.503 Base-Backbone interact. energy: -1.172 local terms energy: -233.481235 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -69.983 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -768.155421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.155421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.585844 (E_RNA) where: Base-Base interactions energy: -537.669 where: short stacking energy: -220.525 Base-Backbone interact. energy: -0.454 local terms energy: -230.462272 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -761.952795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.952795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.159449 (E_RNA) where: Base-Base interactions energy: -543.761 where: short stacking energy: -227.302 Base-Backbone interact. energy: -0.299 local terms energy: -218.099775 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -753.868029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.868029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.553759 (E_RNA) where: Base-Base interactions energy: -528.489 where: short stacking energy: -210.875 Base-Backbone interact. energy: -0.914 local terms energy: -225.150252 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -63.485 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -710.424048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.424048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.200185 (E_RNA) where: Base-Base interactions energy: -504.845 where: short stacking energy: -200.807 Base-Backbone interact. energy: -0.735 local terms energy: -205.620436 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -709.814500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.814500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.494027 (E_RNA) where: Base-Base interactions energy: -514.451 where: short stacking energy: -210.499 Base-Backbone interact. energy: -0.352 local terms energy: -195.690778 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -693.736630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.736630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.994344 (E_RNA) where: Base-Base interactions energy: -492.637 where: short stacking energy: -200.989 Base-Backbone interact. energy: -0.573 local terms energy: -200.784182 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -57.051 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -698.024843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.024843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.648146 (E_RNA) where: Base-Base interactions energy: -492.664 where: short stacking energy: -192.683 Base-Backbone interact. energy: -1.122 local terms energy: -204.862661 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -60.570 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -674.519842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.519842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.758599 (E_RNA) where: Base-Base interactions energy: -496.139 where: short stacking energy: -195.680 Base-Backbone interact. energy: 0.943 local terms energy: -179.561993 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -666.821249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.821249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.082305 (E_RNA) where: Base-Base interactions energy: -482.092 where: short stacking energy: -198.148 Base-Backbone interact. energy: -0.006 local terms energy: -185.984970 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -59.951 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: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -784.384278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.384278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.792290 (E_RNA) where: Base-Base interactions energy: -545.413 where: short stacking energy: -223.623 Base-Backbone interact. energy: -1.521 local terms energy: -237.858297 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -67.911 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -772.131354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.131354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.264322 (E_RNA) where: Base-Base interactions energy: -550.211 where: short stacking energy: -229.886 Base-Backbone interact. energy: -0.094 local terms energy: -221.959186 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -66.373 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -773.055182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.055182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.230317 (E_RNA) where: Base-Base interactions energy: -540.469 where: short stacking energy: -226.529 Base-Backbone interact. energy: 1.403 local terms energy: -234.164358 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -753.482611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.482611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.229216 (E_RNA) where: Base-Base interactions energy: -534.239 where: short stacking energy: -228.126 Base-Backbone interact. energy: -1.977 local terms energy: -218.012858 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -66.487 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -734.283571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.283571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.463253 (E_RNA) where: Base-Base interactions energy: -528.721 where: short stacking energy: -214.361 Base-Backbone interact. energy: 0.081 local terms energy: -205.823148 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -61.031 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -712.760332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.760332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.934224 (E_RNA) where: Base-Base interactions energy: -514.215 where: short stacking energy: -212.532 Base-Backbone interact. energy: -1.168 local terms energy: -197.552019 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -62.293 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -698.290614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.290614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.155556 (E_RNA) where: Base-Base interactions energy: -503.094 where: short stacking energy: -191.944 Base-Backbone interact. energy: -0.116 local terms energy: -195.945966 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -687.586091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.586091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.549430 (E_RNA) where: Base-Base interactions energy: -503.012 where: short stacking energy: -195.892 Base-Backbone interact. energy: -0.266 local terms energy: -185.271406 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 0.963 (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: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -684.294333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.294333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.716049 (E_RNA) where: Base-Base interactions energy: -499.005 where: short stacking energy: -198.051 Base-Backbone interact. energy: 0.307 local terms energy: -186.017894 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -655.127133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.127133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.833182 (E_RNA) where: Base-Base interactions energy: -479.120 where: short stacking energy: -182.896 Base-Backbone interact. energy: -0.237 local terms energy: -176.476546 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -773.902122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.902122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.039508 (E_RNA) where: Base-Base interactions energy: -540.607 where: short stacking energy: -222.106 Base-Backbone interact. energy: -0.526 local terms energy: -232.906091 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -782.279485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.279485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.509901 (E_RNA) where: Base-Base interactions energy: -550.286 where: short stacking energy: -224.361 Base-Backbone interact. energy: -0.966 local terms energy: -231.258523 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -770.499935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.499935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.880398 (E_RNA) where: Base-Base interactions energy: -551.444 where: short stacking energy: -234.809 Base-Backbone interact. energy: -0.778 local terms energy: -218.658943 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -71.412 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -752.569235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.569235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.704946 (E_RNA) where: Base-Base interactions energy: -536.808 where: short stacking energy: -221.677 Base-Backbone interact. energy: -0.950 local terms energy: -214.947135 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -718.434268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.434268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.014925 (E_RNA) where: Base-Base interactions energy: -508.407 where: short stacking energy: -212.111 Base-Backbone interact. energy: -0.803 local terms energy: -209.805082 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -700.975474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.975474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.702029 (E_RNA) where: Base-Base interactions energy: -503.857 where: short stacking energy: -204.179 Base-Backbone interact. energy: -0.249 local terms energy: -198.596255 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -61.832 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -687.252195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.252195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.477482 (E_RNA) where: Base-Base interactions energy: -485.080 where: short stacking energy: -189.416 Base-Backbone interact. energy: -0.432 local terms energy: -201.966131 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -687.073239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.073239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.567045 (E_RNA) where: Base-Base interactions energy: -503.312 where: short stacking energy: -196.693 Base-Backbone interact. energy: -0.636 local terms energy: -183.619463 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -58.673 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -677.065110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.065110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.715580 (E_RNA) where: Base-Base interactions energy: -483.635 where: short stacking energy: -191.953 Base-Backbone interact. energy: -0.775 local terms energy: -193.305930 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -655.104875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.104875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.219732 (E_RNA) where: Base-Base interactions energy: -467.181 where: short stacking energy: -189.600 Base-Backbone interact. energy: 3.342 local terms energy: -192.380479 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -774.711965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.711965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.931764 (E_RNA) where: Base-Base interactions energy: -554.123 where: short stacking energy: -234.229 Base-Backbone interact. energy: -1.029 local terms energy: -219.779929 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -66.651 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: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -773.872232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.872232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.195132 (E_RNA) where: Base-Base interactions energy: -550.039 where: short stacking energy: -240.112 Base-Backbone interact. energy: -0.420 local terms energy: -223.736352 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -67.514 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -747.855066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.855066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.042213 (E_RNA) where: Base-Base interactions energy: -533.683 where: short stacking energy: -218.194 Base-Backbone interact. energy: 0.738 local terms energy: -215.097526 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -62.438 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -735.967672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.967672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.249380 (E_RNA) where: Base-Base interactions energy: -524.314 where: short stacking energy: -213.672 Base-Backbone interact. energy: -0.934 local terms energy: -211.001413 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -714.425968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.425968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.207302 (E_RNA) where: Base-Base interactions energy: -515.879 where: short stacking energy: -211.276 Base-Backbone interact. energy: -0.628 local terms energy: -198.700296 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -56.477 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -709.933253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.933253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.383117 (E_RNA) where: Base-Base interactions energy: -502.664 where: short stacking energy: -213.242 Base-Backbone interact. energy: -0.281 local terms energy: -207.438177 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -699.086667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.086667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.809747 (E_RNA) where: Base-Base interactions energy: -496.388 where: short stacking energy: -195.609 Base-Backbone interact. energy: -0.260 local terms energy: -203.162034 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -672.428707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.428707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.888921 (E_RNA) where: Base-Base interactions energy: -484.299 where: short stacking energy: -184.430 Base-Backbone interact. energy: -0.184 local terms energy: -188.406186 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -57.176 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -680.981806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.981806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.256509 (E_RNA) where: Base-Base interactions energy: -494.423 where: short stacking energy: -190.889 Base-Backbone interact. energy: -0.783 local terms energy: -186.051245 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -664.469812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.469812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.994293 (E_RNA) where: Base-Base interactions energy: -478.079 where: short stacking energy: -191.612 Base-Backbone interact. energy: -0.608 local terms energy: -186.307179 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -53.539 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -775.419800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.419800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.737402 (E_RNA) where: Base-Base interactions energy: -543.706 where: short stacking energy: -231.591 Base-Backbone interact. energy: -0.007 local terms energy: -232.024844 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -71.365 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -783.215972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.215972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.486953 (E_RNA) where: Base-Base interactions energy: -559.571 where: short stacking energy: -229.141 Base-Backbone interact. energy: -0.613 local terms energy: -223.302761 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -769.383612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.383612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.989673 (E_RNA) where: Base-Base interactions energy: -533.513 where: short stacking energy: -225.377 Base-Backbone interact. energy: 0.342 local terms energy: -236.818391 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -69.852 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: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -745.591486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.591486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.942860 (E_RNA) where: Base-Base interactions energy: -523.907 where: short stacking energy: -215.977 Base-Backbone interact. energy: -0.439 local terms energy: -221.597286 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -65.009 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -730.064089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.064089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.527006 (E_RNA) where: Base-Base interactions energy: -514.035 where: short stacking energy: -211.794 Base-Backbone interact. energy: -2.923 local terms energy: -213.568923 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -730.533120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.533120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.083529 (E_RNA) where: Base-Base interactions energy: -532.078 where: short stacking energy: -214.280 Base-Backbone interact. energy: 4.031 local terms energy: -203.036221 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -58.774 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -704.588523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.588523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.884144 (E_RNA) where: Base-Base interactions energy: -510.259 where: short stacking energy: -204.653 Base-Backbone interact. energy: 0.335 local terms energy: -194.960543 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -62.413 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -695.545881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.545881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.804533 (E_RNA) where: Base-Base interactions energy: -493.357 where: short stacking energy: -192.164 Base-Backbone interact. energy: -0.193 local terms energy: -202.254282 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -683.426215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.426215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.949479 (E_RNA) where: Base-Base interactions energy: -485.287 where: short stacking energy: -187.921 Base-Backbone interact. energy: -0.889 local terms energy: -197.773651 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -57.902 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -681.631662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.631662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.289950 (E_RNA) where: Base-Base interactions energy: -500.714 where: short stacking energy: -197.229 Base-Backbone interact. energy: -0.139 local terms energy: -181.436823 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -793.313202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.313202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.499175 (E_RNA) where: Base-Base interactions energy: -561.760 where: short stacking energy: -231.854 Base-Backbone interact. energy: 0.618 local terms energy: -232.356410 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -64.655 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -753.292908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.292908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.361971 (E_RNA) where: Base-Base interactions energy: -532.565 where: short stacking energy: -216.794 Base-Backbone interact. energy: -0.108 local terms energy: -220.689418 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -61.153 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -761.153671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.153671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.799720 (E_RNA) where: Base-Base interactions energy: -542.482 where: short stacking energy: -214.616 Base-Backbone interact. energy: 1.493 local terms energy: -220.810630 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -63.912 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -736.171975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.171975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.686722 (E_RNA) where: Base-Base interactions energy: -524.613 where: short stacking energy: -212.398 Base-Backbone interact. energy: -0.371 local terms energy: -211.702515 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -709.013730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.013730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.323886 (E_RNA) where: Base-Base interactions energy: -513.063 where: short stacking energy: -206.940 Base-Backbone interact. energy: 0.265 local terms energy: -196.525473 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -725.764855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.764855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.872565 (E_RNA) where: Base-Base interactions energy: -516.812 where: short stacking energy: -201.615 Base-Backbone interact. energy: -2.131 local terms energy: -206.929519 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -701.265694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.265694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.334922 (E_RNA) where: Base-Base interactions energy: -494.051 where: short stacking energy: -202.982 Base-Backbone interact. energy: 1.313 local terms energy: -209.597373 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -64.380 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -686.345671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.345671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.222452 (E_RNA) where: Base-Base interactions energy: -486.565 where: short stacking energy: -196.333 Base-Backbone interact. energy: -0.717 local terms energy: -199.940501 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -674.310448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.310448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.003653 (E_RNA) where: Base-Base interactions energy: -486.946 where: short stacking energy: -193.211 Base-Backbone interact. energy: 0.456 local terms energy: -189.513971 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -59.182 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -658.158610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.158610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.789259 (E_RNA) where: Base-Base interactions energy: -469.697 where: short stacking energy: -190.223 Base-Backbone interact. energy: -0.463 local terms energy: -194.630011 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -54.924 Dist. restrs. and SS energy: 6.631 (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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -787.096396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.096396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.656754 (E_RNA) where: Base-Base interactions energy: -550.682 where: short stacking energy: -234.904 Base-Backbone interact. energy: -1.121 local terms energy: -235.853504 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -67.563 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -751.352766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.352766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.618548 (E_RNA) where: Base-Base interactions energy: -531.567 where: short stacking energy: -218.378 Base-Backbone interact. energy: -0.407 local terms energy: -219.644890 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -771.338866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.338866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.986840 (E_RNA) where: Base-Base interactions energy: -556.722 where: short stacking energy: -217.598 Base-Backbone interact. energy: -1.146 local terms energy: -214.118907 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -63.943 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -751.684919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.684919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.172942 (E_RNA) where: Base-Base interactions energy: -525.135 where: short stacking energy: -214.602 Base-Backbone interact. energy: -0.345 local terms energy: -226.692890 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -67.319 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -724.980604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.980604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.340125 (E_RNA) where: Base-Base interactions energy: -511.347 where: short stacking energy: -208.326 Base-Backbone interact. energy: -0.009 local terms energy: -213.983998 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -710.115047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.115047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.627185 (E_RNA) where: Base-Base interactions energy: -512.500 where: short stacking energy: -205.539 Base-Backbone interact. energy: -0.678 local terms energy: -198.449252 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -705.434590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.434590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.665846 (E_RNA) where: Base-Base interactions energy: -510.108 where: short stacking energy: -201.818 Base-Backbone interact. energy: -0.008 local terms energy: -195.549889 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: 0.231 (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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -684.048674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.048674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.193578 (E_RNA) where: Base-Base interactions energy: -489.017 where: short stacking energy: -197.268 Base-Backbone interact. energy: -1.002 local terms energy: -195.174273 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -691.811752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.811752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.360213 (E_RNA) where: Base-Base interactions energy: -498.068 where: short stacking energy: -203.555 Base-Backbone interact. energy: -0.532 local terms energy: -193.760949 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -638.804858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.804858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.736673 (E_RNA) where: Base-Base interactions energy: -458.835 where: short stacking energy: -190.234 Base-Backbone interact. energy: -0.866 local terms energy: -180.035861 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -775.552523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.552523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.345902 (E_RNA) where: Base-Base interactions energy: -552.145 where: short stacking energy: -228.306 Base-Backbone interact. energy: -0.261 local terms energy: -223.939988 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -67.461 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -767.625514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.625514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.027394 (E_RNA) where: Base-Base interactions energy: -540.061 where: short stacking energy: -216.230 Base-Backbone interact. energy: -0.444 local terms energy: -227.521668 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -740.364895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.364895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.773046 (E_RNA) where: Base-Base interactions energy: -523.874 where: short stacking energy: -213.488 Base-Backbone interact. energy: 0.621 local terms energy: -217.519659 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -64.789 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -751.499408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.499408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.717853 (E_RNA) where: Base-Base interactions energy: -552.781 where: short stacking energy: -209.436 Base-Backbone interact. energy: -0.111 local terms energy: -198.825591 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -60.109 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -735.175803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.175803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.562631 (E_RNA) where: Base-Base interactions energy: -528.963 where: short stacking energy: -211.523 Base-Backbone interact. energy: -1.385 local terms energy: -205.215129 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -717.596809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.596809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.759937 (E_RNA) where: Base-Base interactions energy: -509.171 where: short stacking energy: -217.129 Base-Backbone interact. energy: -0.491 local terms energy: -209.097890 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -61.202 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: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -692.292779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.292779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.981846 (E_RNA) where: Base-Base interactions energy: -509.468 where: short stacking energy: -206.592 Base-Backbone interact. energy: -0.240 local terms energy: -183.273234 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -64.709 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -685.645919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.645919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.155300 (E_RNA) where: Base-Base interactions energy: -497.585 where: short stacking energy: -197.086 Base-Backbone interact. energy: -2.137 local terms energy: -186.433774 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -671.451998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.451998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.762943 (E_RNA) where: Base-Base interactions energy: -471.560 where: short stacking energy: -185.841 Base-Backbone interact. energy: -0.910 local terms energy: -199.292644 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -670.629805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.629805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.600634 (E_RNA) where: Base-Base interactions energy: -470.686 where: short stacking energy: -183.390 Base-Backbone interact. energy: -0.270 local terms energy: -200.644654 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -790.773471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.773471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.001440 (E_RNA) where: Base-Base interactions energy: -566.031 where: short stacking energy: -238.353 Base-Backbone interact. energy: -0.960 local terms energy: -224.010188 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -770.939782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.939782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.175577 (E_RNA) where: Base-Base interactions energy: -542.673 where: short stacking energy: -221.619 Base-Backbone interact. energy: 0.049 local terms energy: -228.551592 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -65.623 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -767.183906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.183906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.553045 (E_RNA) where: Base-Base interactions energy: -540.310 where: short stacking energy: -224.201 Base-Backbone interact. energy: -0.149 local terms energy: -227.094041 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -739.628513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.628513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.190807 (E_RNA) where: Base-Base interactions energy: -534.024 where: short stacking energy: -223.267 Base-Backbone interact. energy: -0.715 local terms energy: -205.451359 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -729.370224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.370224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.909055 (E_RNA) where: Base-Base interactions energy: -512.996 where: short stacking energy: -211.921 Base-Backbone interact. energy: -0.213 local terms energy: -216.700408 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -57.733 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -724.038440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.038440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.584883 (E_RNA) where: Base-Base interactions energy: -514.381 where: short stacking energy: -205.519 Base-Backbone interact. energy: 0.204 local terms energy: -210.407714 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -56.399 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -690.924669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.924669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.789723 (E_RNA) where: Base-Base interactions energy: -484.559 where: short stacking energy: -201.462 Base-Backbone interact. energy: -0.120 local terms energy: -207.110038 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -698.107883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.107883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.694051 (E_RNA) where: Base-Base interactions energy: -501.503 where: short stacking energy: -198.139 Base-Backbone interact. energy: 0.923 local terms energy: -198.113894 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -661.490654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.490654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.670372 (E_RNA) where: Base-Base interactions energy: -497.296 where: short stacking energy: -196.917 Base-Backbone interact. energy: -0.790 local terms energy: -163.584080 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -650.294468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.294468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.722357 (E_RNA) where: Base-Base interactions energy: -455.324 where: short stacking energy: -173.416 Base-Backbone interact. energy: 0.396 local terms energy: -195.794417 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -55.393 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -780.162953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.162953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.520893 (E_RNA) where: Base-Base interactions energy: -547.817 where: short stacking energy: -228.286 Base-Backbone interact. energy: 0.768 local terms energy: -233.471384 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -64.186 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -765.744223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.744223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.588236 (E_RNA) where: Base-Base interactions energy: -542.503 where: short stacking energy: -224.610 Base-Backbone interact. energy: -1.767 local terms energy: -222.318070 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -66.302 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -756.697765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.697765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.220491 (E_RNA) where: Base-Base interactions energy: -539.085 where: short stacking energy: -219.932 Base-Backbone interact. energy: -0.464 local terms energy: -217.671389 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -64.292 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -752.767457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.767457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.874392 (E_RNA) where: Base-Base interactions energy: -529.560 where: short stacking energy: -207.396 Base-Backbone interact. energy: -2.639 local terms energy: -220.674975 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 0.107 (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: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -741.309352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.309352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.147927 (E_RNA) where: Base-Base interactions energy: -528.954 where: short stacking energy: -210.855 Base-Backbone interact. energy: -0.134 local terms energy: -213.059412 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -62.586 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -713.635619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.635619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.129637 (E_RNA) where: Base-Base interactions energy: -508.549 where: short stacking energy: -208.554 Base-Backbone interact. energy: -0.575 local terms energy: -205.004900 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -713.721388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.721388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.141678 (E_RNA) where: Base-Base interactions energy: -501.596 where: short stacking energy: -207.659 Base-Backbone interact. energy: 1.059 local terms energy: -213.604780 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -702.437831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.437831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.976792 (E_RNA) where: Base-Base interactions energy: -504.980 where: short stacking energy: -206.671 Base-Backbone interact. energy: 0.634 local terms energy: -198.630990 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -59.539 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -673.718230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.718230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.515950 (E_RNA) where: Base-Base interactions energy: -483.203 where: short stacking energy: -186.906 Base-Backbone interact. energy: -0.120 local terms energy: -191.192514 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -56.745 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -661.787053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.787053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.640185 (E_RNA) where: Base-Base interactions energy: -465.064 where: short stacking energy: -188.984 Base-Backbone interact. energy: -1.345 local terms energy: -196.231909 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -62.292 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -774.047483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.047483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.345875 (E_RNA) where: Base-Base interactions energy: -546.733 where: short stacking energy: -227.475 Base-Backbone interact. energy: -1.157 local terms energy: -226.456492 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -780.415813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.415813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.678596 (E_RNA) where: Base-Base interactions energy: -548.998 where: short stacking energy: -218.757 Base-Backbone interact. energy: -0.965 local terms energy: -230.715947 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -756.804067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.804067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.335628 (E_RNA) where: Base-Base interactions energy: -532.497 where: short stacking energy: -215.280 Base-Backbone interact. energy: -1.124 local terms energy: -223.714363 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -762.072614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.072614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.492098 (E_RNA) where: Base-Base interactions energy: -541.202 where: short stacking energy: -223.957 Base-Backbone interact. energy: -1.183 local terms energy: -220.106872 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -749.651560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.651560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.203623 (E_RNA) where: Base-Base interactions energy: -542.005 where: short stacking energy: -231.647 Base-Backbone interact. energy: 0.059 local terms energy: -208.257885 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -64.446 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -701.630949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.630949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.025552 (E_RNA) where: Base-Base interactions energy: -501.663 where: short stacking energy: -197.656 Base-Backbone interact. energy: -0.414 local terms energy: -199.948938 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -697.596596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.596596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.401246 (E_RNA) where: Base-Base interactions energy: -499.675 where: short stacking energy: -208.334 Base-Backbone interact. energy: -0.539 local terms energy: -198.187093 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -680.902354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.902354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.418382 (E_RNA) where: Base-Base interactions energy: -498.852 where: short stacking energy: -196.712 Base-Backbone interact. energy: 0.162 local terms energy: -182.728432 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -54.991 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -667.814004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.814004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.321305 (E_RNA) where: Base-Base interactions energy: -479.261 where: short stacking energy: -189.472 Base-Backbone interact. energy: -0.592 local terms energy: -188.468342 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -655.949141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.949141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.935045 (E_RNA) where: Base-Base interactions energy: -467.043 where: short stacking energy: -185.143 Base-Backbone interact. energy: -0.322 local terms energy: -189.570457 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -796.806551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.806551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.154099 (E_RNA) where: Base-Base interactions energy: -582.944 where: short stacking energy: -230.581 Base-Backbone interact. energy: 1.864 local terms energy: -216.073950 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -768.868162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.868162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.193945 (E_RNA) where: Base-Base interactions energy: -548.759 where: short stacking energy: -221.427 Base-Backbone interact. energy: -0.726 local terms energy: -219.709207 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -748.478653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.478653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.967555 (E_RNA) where: Base-Base interactions energy: -533.571 where: short stacking energy: -221.037 Base-Backbone interact. energy: -1.369 local terms energy: -214.027852 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -737.062791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.062791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.417019 (E_RNA) where: Base-Base interactions energy: -513.227 where: short stacking energy: -201.546 Base-Backbone interact. energy: 0.271 local terms energy: -224.461397 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -751.098879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.098879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.377803 (E_RNA) where: Base-Base interactions energy: -534.465 where: short stacking energy: -216.587 Base-Backbone interact. energy: -0.638 local terms energy: -216.274055 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -710.115790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.115790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.531257 (E_RNA) where: Base-Base interactions energy: -503.057 where: short stacking energy: -204.396 Base-Backbone interact. energy: -0.163 local terms energy: -207.311918 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -698.616563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.616563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.022427 (E_RNA) where: Base-Base interactions energy: -491.927 where: short stacking energy: -199.906 Base-Backbone interact. energy: -0.178 local terms energy: -206.917512 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -687.366649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.366649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.956668 (E_RNA) where: Base-Base interactions energy: -491.677 where: short stacking energy: -198.395 Base-Backbone interact. energy: 0.916 local terms energy: -197.195194 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -54.882 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -679.011253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.011253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.551355 (E_RNA) where: Base-Base interactions energy: -483.513 where: short stacking energy: -192.034 Base-Backbone interact. energy: -0.447 local terms energy: -195.590961 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -679.320161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.320161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.839678 (E_RNA) where: Base-Base interactions energy: -495.477 where: short stacking energy: -194.627 Base-Backbone interact. energy: 0.574 local terms energy: -184.936914 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -788.457052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.457052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.610769 (E_RNA) where: Base-Base interactions energy: -569.552 where: short stacking energy: -213.772 Base-Backbone interact. energy: 1.285 local terms energy: -220.343585 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -771.119069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.119069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.711357 (E_RNA) where: Base-Base interactions energy: -539.559 where: short stacking energy: -221.802 Base-Backbone interact. energy: -0.105 local terms energy: -232.047891 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -67.372 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -749.431609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.431609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.647059 (E_RNA) where: Base-Base interactions energy: -538.073 where: short stacking energy: -215.436 Base-Backbone interact. energy: -1.246 local terms energy: -210.328370 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -732.176915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.176915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.577326 (E_RNA) where: Base-Base interactions energy: -511.396 where: short stacking energy: -206.621 Base-Backbone interact. energy: -2.431 local terms energy: -218.750656 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -60.049 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -720.174087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.174087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.560823 (E_RNA) where: Base-Base interactions energy: -510.655 where: short stacking energy: -211.540 Base-Backbone interact. energy: -0.204 local terms energy: -209.701613 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -695.939997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.939997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.341200 (E_RNA) where: Base-Base interactions energy: -509.916 where: short stacking energy: -204.554 Base-Backbone interact. energy: -0.690 local terms energy: -185.734820 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -700.963068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.963068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.308289 (E_RNA) where: Base-Base interactions energy: -490.258 where: short stacking energy: -200.581 Base-Backbone interact. energy: 0.218 local terms energy: -211.267673 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -675.341211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.341211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.865895 (E_RNA) where: Base-Base interactions energy: -498.314 where: short stacking energy: -192.161 Base-Backbone interact. energy: -1.436 local terms energy: -176.116376 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -666.816069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.816069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.622315 (E_RNA) where: Base-Base interactions energy: -484.242 where: short stacking energy: -190.629 Base-Backbone interact. energy: 1.219 local terms energy: -184.599599 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -57.693 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: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -665.552380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.552380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.420790 (E_RNA) where: Base-Base interactions energy: -493.329 where: short stacking energy: -193.591 Base-Backbone interact. energy: 0.694 local terms energy: -173.785167 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -56.149 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -786.472399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.472399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.792629 (E_RNA) where: Base-Base interactions energy: -556.569 where: short stacking energy: -236.132 Base-Backbone interact. energy: -0.404 local terms energy: -229.819185 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -66.361 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -779.131577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.131577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.525984 (E_RNA) where: Base-Base interactions energy: -557.838 where: short stacking energy: -224.302 Base-Backbone interact. energy: -1.582 local terms energy: -220.105646 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -756.150538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.150538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.545411 (E_RNA) where: Base-Base interactions energy: -523.546 where: short stacking energy: -216.166 Base-Backbone interact. energy: -0.820 local terms energy: -232.178825 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -745.459153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.459153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.985059 (E_RNA) where: Base-Base interactions energy: -529.471 where: short stacking energy: -227.642 Base-Backbone interact. energy: -0.415 local terms energy: -216.098994 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -728.365073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.365073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.814959 (E_RNA) where: Base-Base interactions energy: -517.906 where: short stacking energy: -213.394 Base-Backbone interact. energy: -0.705 local terms energy: -210.203274 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -63.996 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -709.432446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.432446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.807873 (E_RNA) where: Base-Base interactions energy: -511.785 where: short stacking energy: -202.433 Base-Backbone interact. energy: -0.140 local terms energy: -197.882913 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -62.661 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -697.390346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.390346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.020291 (E_RNA) where: Base-Base interactions energy: -509.286 where: short stacking energy: -204.402 Base-Backbone interact. energy: -0.280 local terms energy: -188.454671 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -686.039928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.039928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.661954 (E_RNA) where: Base-Base interactions energy: -492.799 where: short stacking energy: -201.828 Base-Backbone interact. energy: -0.066 local terms energy: -193.796886 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -54.121 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -682.033676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.033676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.608381 (E_RNA) where: Base-Base interactions energy: -491.644 where: short stacking energy: -188.640 Base-Backbone interact. energy: -0.230 local terms energy: -190.734913 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -59.534 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -678.034676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.034676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.207737 (E_RNA) where: Base-Base interactions energy: -479.747 where: short stacking energy: -197.576 Base-Backbone interact. energy: -0.345 local terms energy: -198.115650 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 0.173 (S_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: 399 Temperature: 0.900000 Total energy: -782.529698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.529698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.848816 (E_RNA) where: Base-Base interactions energy: -548.987 where: short stacking energy: -229.349 Base-Backbone interact. energy: -0.696 local terms energy: -233.165905 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -72.186 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -780.515964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.515964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.818816 (E_RNA) where: Base-Base interactions energy: -559.819 where: short stacking energy: -222.014 Base-Backbone interact. energy: -1.183 local terms energy: -219.817259 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -759.511266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.511266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.128865 (E_RNA) where: Base-Base interactions energy: -530.936 where: short stacking energy: -216.875 Base-Backbone interact. energy: -0.298 local terms energy: -228.894331 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -748.530662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.530662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.904840 (E_RNA) where: Base-Base interactions energy: -537.827 where: short stacking energy: -227.393 Base-Backbone interact. energy: -0.356 local terms energy: -210.721292 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -725.998813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.998813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.344931 (E_RNA) where: Base-Base interactions energy: -517.144 where: short stacking energy: -206.819 Base-Backbone interact. energy: -0.203 local terms energy: -208.997160 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -58.181 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -718.600803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.600803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.921383 (E_RNA) where: Base-Base interactions energy: -511.560 where: short stacking energy: -214.343 Base-Backbone interact. energy: -0.304 local terms energy: -207.057891 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -703.522050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.522050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.968627 (E_RNA) where: Base-Base interactions energy: -511.884 where: short stacking energy: -201.630 Base-Backbone interact. energy: -0.703 local terms energy: -191.381515 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -681.308427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.308427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.979062 (E_RNA) where: Base-Base interactions energy: -484.062 where: short stacking energy: -202.480 Base-Backbone interact. energy: -0.732 local terms energy: -197.185308 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -682.687849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.687849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.163175 (E_RNA) where: Base-Base interactions energy: -490.010 where: short stacking energy: -193.985 Base-Backbone interact. energy: 0.605 local terms energy: -193.758222 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -681.913891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.913891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.648341 (E_RNA) where: Base-Base interactions energy: -484.818 where: short stacking energy: -185.462 Base-Backbone interact. energy: -0.192 local terms energy: -197.637883 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -785.160853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.160853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.827652 (E_RNA) where: Base-Base interactions energy: -555.066 where: short stacking energy: -225.116 Base-Backbone interact. energy: 0.017 local terms energy: -230.778442 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -760.132236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.132236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.897104 (E_RNA) where: Base-Base interactions energy: -531.822 where: short stacking energy: -229.652 Base-Backbone interact. energy: -0.014 local terms energy: -229.061391 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -750.349555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.349555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.650010 (E_RNA) where: Base-Base interactions energy: -538.073 where: short stacking energy: -197.235 Base-Backbone interact. energy: -1.093 local terms energy: -211.484248 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -59.229 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -756.450859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.450859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.920712 (E_RNA) where: Base-Base interactions energy: -537.021 where: short stacking energy: -221.744 Base-Backbone interact. energy: -0.817 local terms energy: -219.083335 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -724.746792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.746792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.081686 (E_RNA) where: Base-Base interactions energy: -511.118 where: short stacking energy: -203.533 Base-Backbone interact. energy: -0.104 local terms energy: -213.859649 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -65.295 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -706.391071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.391071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.743048 (E_RNA) where: Base-Base interactions energy: -492.098 where: short stacking energy: -201.421 Base-Backbone interact. energy: -1.223 local terms energy: -214.422796 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -59.208 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: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -709.317776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.317776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.947064 (E_RNA) where: Base-Base interactions energy: -514.024 where: short stacking energy: -200.845 Base-Backbone interact. energy: 0.618 local terms energy: -196.541139 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -695.202925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.202925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.741807 (E_RNA) where: Base-Base interactions energy: -497.356 where: short stacking energy: -193.040 Base-Backbone interact. energy: -0.022 local terms energy: -198.363845 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -59.243 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -665.851899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.851899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.772570 (E_RNA) where: Base-Base interactions energy: -483.819 where: short stacking energy: -194.588 Base-Backbone interact. energy: -0.570 local terms energy: -182.383874 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -61.362 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -665.569460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.569460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.758537 (E_RNA) where: Base-Base interactions energy: -497.796 where: short stacking energy: -198.916 Base-Backbone interact. energy: -0.954 local terms energy: -167.008637 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -782.937565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.937565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.068182 (E_RNA) where: Base-Base interactions energy: -567.843 where: short stacking energy: -218.734 Base-Backbone interact. energy: 1.303 local terms energy: -216.528317 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -61.885 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -772.869466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.869466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.415709 (E_RNA) where: Base-Base interactions energy: -551.138 where: short stacking energy: -222.088 Base-Backbone interact. energy: 3.187 local terms energy: -225.464271 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -753.950514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.950514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.749883 (E_RNA) where: Base-Base interactions energy: -537.909 where: short stacking energy: -213.895 Base-Backbone interact. energy: -0.258 local terms energy: -216.582549 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -62.767 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -748.264022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.264022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.791795 (E_RNA) where: Base-Base interactions energy: -529.014 where: short stacking energy: -217.410 Base-Backbone interact. energy: -0.374 local terms energy: -219.404341 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -719.166197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.166197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.532315 (E_RNA) where: Base-Base interactions energy: -510.748 where: short stacking energy: -199.775 Base-Backbone interact. energy: -0.021 local terms energy: -208.763650 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -717.240134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.240134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.711232 (E_RNA) where: Base-Base interactions energy: -509.146 where: short stacking energy: -199.390 Base-Backbone interact. energy: 1.253 local terms energy: -209.818088 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -700.461940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.461940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.815901 (E_RNA) where: Base-Base interactions energy: -517.285 where: short stacking energy: -199.694 Base-Backbone interact. energy: 2.413 local terms energy: -185.944000 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -56.280 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -694.956574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.956574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.608961 (E_RNA) where: Base-Base interactions energy: -486.967 where: short stacking energy: -195.156 Base-Backbone interact. energy: -2.196 local terms energy: -206.445846 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -683.961611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.961611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.311421 (E_RNA) where: Base-Base interactions energy: -497.787 where: short stacking energy: -197.761 Base-Backbone interact. energy: -0.178 local terms energy: -186.345848 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -664.559390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.559390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.360477 (E_RNA) where: Base-Base interactions energy: -465.157 where: short stacking energy: -184.260 Base-Backbone interact. energy: -0.091 local terms energy: -200.113259 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -777.033883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.033883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.306740 (E_RNA) where: Base-Base interactions energy: -548.615 where: short stacking energy: -223.514 Base-Backbone interact. energy: -0.369 local terms energy: -228.323172 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -67.824 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -769.967088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.967088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.609877 (E_RNA) where: Base-Base interactions energy: -543.828 where: short stacking energy: -222.585 Base-Backbone interact. energy: -0.332 local terms energy: -226.449961 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -746.799164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.799164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.114465 (E_RNA) where: Base-Base interactions energy: -522.114 where: short stacking energy: -211.424 Base-Backbone interact. energy: -0.920 local terms energy: -224.080768 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -64.081 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -739.454670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.454670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.116254 (E_RNA) where: Base-Base interactions energy: -532.878 where: short stacking energy: -216.001 Base-Backbone interact. energy: 1.018 local terms energy: -208.255532 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -719.132046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.132046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.500828 (E_RNA) where: Base-Base interactions energy: -513.163 where: short stacking energy: -209.084 Base-Backbone interact. energy: -1.599 local terms energy: -204.738382 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -727.906507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.906507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.877910 (E_RNA) where: Base-Base interactions energy: -509.960 where: short stacking energy: -217.284 Base-Backbone interact. energy: -0.446 local terms energy: -218.472001 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -694.288596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.288596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.513392 (E_RNA) where: Base-Base interactions energy: -491.494 where: short stacking energy: -188.881 Base-Backbone interact. energy: -1.495 local terms energy: -201.524607 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -692.531261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.531261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.355062 (E_RNA) where: Base-Base interactions energy: -486.122 where: short stacking energy: -196.570 Base-Backbone interact. energy: -1.386 local terms energy: -205.846986 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -60.206 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -690.072684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.072684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.138111 (E_RNA) where: Base-Base interactions energy: -496.607 where: short stacking energy: -190.413 Base-Backbone interact. energy: -0.090 local terms energy: -193.440874 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.065 (S_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: 402 Temperature: 1.350000 Total energy: -666.702216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.702216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.482296 (E_RNA) where: Base-Base interactions energy: -482.495 where: short stacking energy: -191.947 Base-Backbone interact. energy: 0.294 local terms energy: -185.281019 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -782.896916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.896916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.418364 (E_RNA) where: Base-Base interactions energy: -556.146 where: short stacking energy: -228.456 Base-Backbone interact. energy: 1.346 local terms energy: -228.618984 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -68.101 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -762.475470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.475470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.947573 (E_RNA) where: Base-Base interactions energy: -541.924 where: short stacking energy: -219.830 Base-Backbone interact. energy: -0.614 local terms energy: -220.409608 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -62.628 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -769.028409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.028409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.417688 (E_RNA) where: Base-Base interactions energy: -545.731 where: short stacking energy: -205.981 Base-Backbone interact. energy: 1.135 local terms energy: -224.821889 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -58.634 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -741.727247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.727247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.053457 (E_RNA) where: Base-Base interactions energy: -525.474 where: short stacking energy: -216.251 Base-Backbone interact. energy: -0.991 local terms energy: -215.587797 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -729.651129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.651129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.542673 (E_RNA) where: Base-Base interactions energy: -519.463 where: short stacking energy: -216.073 Base-Backbone interact. energy: -0.030 local terms energy: -211.050119 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -723.143325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.143325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.911761 (E_RNA) where: Base-Base interactions energy: -512.789 where: short stacking energy: -210.001 Base-Backbone interact. energy: -0.486 local terms energy: -210.636372 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -715.760129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.760129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.498195 (E_RNA) where: Base-Base interactions energy: -510.311 where: short stacking energy: -208.772 Base-Backbone interact. energy: -0.120 local terms energy: -206.066928 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -65.681 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -700.009060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.009060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.344403 (E_RNA) where: Base-Base interactions energy: -504.633 where: short stacking energy: -210.908 Base-Backbone interact. energy: -0.446 local terms energy: -195.265500 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -685.352202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.352202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.896670 (E_RNA) where: Base-Base interactions energy: -482.437 where: short stacking energy: -189.880 Base-Backbone interact. energy: -0.207 local terms energy: -203.252939 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -57.763 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -643.160929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.160929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.555851 (E_RNA) where: Base-Base interactions energy: -481.330 where: short stacking energy: -185.903 Base-Backbone interact. energy: 1.153 local terms energy: -163.379320 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -54.660 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -791.914176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.914176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.153210 (E_RNA) where: Base-Base interactions energy: -562.037 where: short stacking energy: -230.264 Base-Backbone interact. energy: -0.270 local terms energy: -229.846134 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -64.945 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -767.609169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.609169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.279780 (E_RNA) where: Base-Base interactions energy: -543.860 where: short stacking energy: -229.211 Base-Backbone interact. energy: -0.377 local terms energy: -224.043324 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -747.199643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.199643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.299569 (E_RNA) where: Base-Base interactions energy: -513.044 where: short stacking energy: -206.742 Base-Backbone interact. energy: -0.203 local terms energy: -234.052581 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -60.187 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -756.562018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.562018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.255117 (E_RNA) where: Base-Base interactions energy: -532.815 where: short stacking energy: -217.078 Base-Backbone interact. energy: -1.943 local terms energy: -222.497230 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -62.127 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -721.192103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.192103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.480974 (E_RNA) where: Base-Base interactions energy: -522.018 where: short stacking energy: -213.425 Base-Backbone interact. energy: -0.280 local terms energy: -199.183352 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -61.794 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -732.848294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.848294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.434243 (E_RNA) where: Base-Base interactions energy: -511.890 where: short stacking energy: -207.781 Base-Backbone interact. energy: -0.447 local terms energy: -221.097594 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -62.775 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -700.818555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.818555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.098511 (E_RNA) where: Base-Base interactions energy: -510.534 where: short stacking energy: -211.065 Base-Backbone interact. energy: 0.087 local terms energy: -190.650558 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -706.322623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.322623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.752688 (E_RNA) where: Base-Base interactions energy: -505.364 where: short stacking energy: -203.025 Base-Backbone interact. energy: 0.270 local terms energy: -201.658318 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -654.927651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.927651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.073212 (E_RNA) where: Base-Base interactions energy: -473.825 where: short stacking energy: -185.033 Base-Backbone interact. energy: 0.110 local terms energy: -181.358987 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.146 (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: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -675.520035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.520035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.221203 (E_RNA) where: Base-Base interactions energy: -483.582 where: short stacking energy: -191.307 Base-Backbone interact. energy: -1.527 local terms energy: -191.111960 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -799.954532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.954532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.296810 (E_RNA) where: Base-Base interactions energy: -568.783 where: short stacking energy: -220.402 Base-Backbone interact. energy: -2.028 local terms energy: -229.485272 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -63.714 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -762.578706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.578706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.965859 (E_RNA) where: Base-Base interactions energy: -539.729 where: short stacking energy: -232.016 Base-Backbone interact. energy: -0.466 local terms energy: -222.771188 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -66.745 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -763.245989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.245989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.885675 (E_RNA) where: Base-Base interactions energy: -542.061 where: short stacking energy: -217.236 Base-Backbone interact. energy: -0.654 local terms energy: -221.170501 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -59.080 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -764.374164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.374164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.707474 (E_RNA) where: Base-Base interactions energy: -538.331 where: short stacking energy: -214.011 Base-Backbone interact. energy: -0.321 local terms energy: -226.055787 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -730.140693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.140693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.478138 (E_RNA) where: Base-Base interactions energy: -518.433 where: short stacking energy: -204.484 Base-Backbone interact. energy: -0.392 local terms energy: -211.652918 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -59.687 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -716.881117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.881117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.464580 (E_RNA) where: Base-Base interactions energy: -513.420 where: short stacking energy: -208.748 Base-Backbone interact. energy: -0.629 local terms energy: -203.415831 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -704.721733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.721733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.469366 (E_RNA) where: Base-Base interactions energy: -496.340 where: short stacking energy: -200.741 Base-Backbone interact. energy: -0.985 local terms energy: -208.144394 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -679.495263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.495263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.878215 (E_RNA) where: Base-Base interactions energy: -490.409 where: short stacking energy: -194.916 Base-Backbone interact. energy: -1.316 local terms energy: -188.153446 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -675.519826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.519826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.400644 (E_RNA) where: Base-Base interactions energy: -484.893 where: short stacking energy: -196.847 Base-Backbone interact. energy: -0.563 local terms energy: -190.944603 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -659.547246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.547246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.242755 (E_RNA) where: Base-Base interactions energy: -458.383 where: short stacking energy: -188.387 Base-Backbone interact. energy: -0.741 local terms energy: -202.118987 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -60.754 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: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -777.164878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.164878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.673349 (E_RNA) where: Base-Base interactions energy: -550.567 where: short stacking energy: -221.921 Base-Backbone interact. energy: 0.284 local terms energy: -227.390623 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -779.165429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.165429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.485720 (E_RNA) where: Base-Base interactions energy: -553.029 where: short stacking energy: -218.460 Base-Backbone interact. energy: -1.020 local terms energy: -225.436624 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -769.712148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.712148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.907737 (E_RNA) where: Base-Base interactions energy: -537.310 where: short stacking energy: -229.474 Base-Backbone interact. energy: -0.342 local terms energy: -232.255321 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -67.666 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -744.269693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.269693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.564538 (E_RNA) where: Base-Base interactions energy: -532.014 where: short stacking energy: -205.986 Base-Backbone interact. energy: -0.965 local terms energy: -211.585290 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -61.275 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -727.145118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.145118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.564777 (E_RNA) where: Base-Base interactions energy: -517.976 where: short stacking energy: -206.856 Base-Backbone interact. energy: -0.696 local terms energy: -208.893585 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -722.060850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.060850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.755888 (E_RNA) where: Base-Base interactions energy: -494.031 where: short stacking energy: -202.168 Base-Backbone interact. energy: -1.089 local terms energy: -227.635635 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -687.830790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.830790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.501537 (E_RNA) where: Base-Base interactions energy: -494.307 where: short stacking energy: -195.869 Base-Backbone interact. energy: 0.664 local terms energy: -194.858892 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -661.256276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.256276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.128466 (E_RNA) where: Base-Base interactions energy: -483.837 where: short stacking energy: -187.998 Base-Backbone interact. energy: -0.258 local terms energy: -178.033423 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -682.151938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.151938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.484668 (E_RNA) where: Base-Base interactions energy: -489.669 where: short stacking energy: -195.340 Base-Backbone interact. energy: -1.174 local terms energy: -191.642041 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -655.206027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.206027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.986215 (E_RNA) where: Base-Base interactions energy: -463.192 where: short stacking energy: -175.035 Base-Backbone interact. energy: -0.268 local terms energy: -192.526181 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -778.681570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.681570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.765335 (E_RNA) where: Base-Base interactions energy: -553.670 where: short stacking energy: -216.536 Base-Backbone interact. energy: -0.534 local terms energy: -224.561807 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -62.191 Dist. restrs. and SS energy: 0.084 (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: 407 Temperature: 0.950000 Total energy: -762.252691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.252691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.544310 (E_RNA) where: Base-Base interactions energy: -539.190 where: short stacking energy: -208.071 Base-Backbone interact. energy: -1.201 local terms energy: -222.153075 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -776.271155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.271155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.595945 (E_RNA) where: Base-Base interactions energy: -541.704 where: short stacking energy: -225.379 Base-Backbone interact. energy: -0.395 local terms energy: -234.497280 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -726.196230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.196230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.681368 (E_RNA) where: Base-Base interactions energy: -514.249 where: short stacking energy: -214.596 Base-Backbone interact. energy: -0.210 local terms energy: -212.222963 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -739.020824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.020824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.530751 (E_RNA) where: Base-Base interactions energy: -532.831 where: short stacking energy: -206.151 Base-Backbone interact. energy: 0.866 local terms energy: -207.565585 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -62.220 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -711.249319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.249319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.987996 (E_RNA) where: Base-Base interactions energy: -509.619 where: short stacking energy: -212.973 Base-Backbone interact. energy: -0.484 local terms energy: -201.884639 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -55.519 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -696.939091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.939091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.422059 (E_RNA) where: Base-Base interactions energy: -490.758 where: short stacking energy: -190.962 Base-Backbone interact. energy: -0.861 local terms energy: -205.803215 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -678.754275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.754275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.421594 (E_RNA) where: Base-Base interactions energy: -492.082 where: short stacking energy: -194.370 Base-Backbone interact. energy: 1.148 local terms energy: -188.486906 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -675.078155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.078155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.801050 (E_RNA) where: Base-Base interactions energy: -491.640 where: short stacking energy: -199.460 Base-Backbone interact. energy: -0.218 local terms energy: -183.943722 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -650.893759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.893759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.076959 (E_RNA) where: Base-Base interactions energy: -469.137 where: short stacking energy: -178.572 Base-Backbone interact. energy: 4.304 local terms energy: -187.243596 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -776.490589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.490589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.751660 (E_RNA) where: Base-Base interactions energy: -553.813 where: short stacking energy: -224.949 Base-Backbone interact. energy: -0.129 local terms energy: -222.809961 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -777.300159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.300159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.892789 (E_RNA) where: Base-Base interactions energy: -547.974 where: short stacking energy: -222.856 Base-Backbone interact. energy: -0.725 local terms energy: -229.193543 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -66.722 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -759.073756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.073756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.368901 (E_RNA) where: Base-Base interactions energy: -546.663 where: short stacking energy: -208.459 Base-Backbone interact. energy: -1.273 local terms energy: -211.433180 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -732.434206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.434206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.113716 (E_RNA) where: Base-Base interactions energy: -528.107 where: short stacking energy: -217.969 Base-Backbone interact. energy: -0.176 local terms energy: -204.830089 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -67.029 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -717.307253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.307253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.244513 (E_RNA) where: Base-Base interactions energy: -510.314 where: short stacking energy: -204.164 Base-Backbone interact. energy: 0.094 local terms energy: -208.024835 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -726.186956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.186956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.041635 (E_RNA) where: Base-Base interactions energy: -531.790 where: short stacking energy: -207.385 Base-Backbone interact. energy: -0.180 local terms energy: -195.072610 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -57.530 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -715.250021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.250021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.418951 (E_RNA) where: Base-Base interactions energy: -519.184 where: short stacking energy: -199.856 Base-Backbone interact. energy: -0.048 local terms energy: -196.187298 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -683.973550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.973550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.225215 (E_RNA) where: Base-Base interactions energy: -492.686 where: short stacking energy: -192.994 Base-Backbone interact. energy: -0.299 local terms energy: -192.240922 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -647.173736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.173736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.615432 (E_RNA) where: Base-Base interactions energy: -461.523 where: short stacking energy: -182.829 Base-Backbone interact. energy: -0.273 local terms energy: -187.818971 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -672.419559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.419559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.839318 (E_RNA) where: Base-Base interactions energy: -492.407 where: short stacking energy: -203.317 Base-Backbone interact. energy: -0.339 local terms energy: -181.093572 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -776.218567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.218567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.062295 (E_RNA) where: Base-Base interactions energy: -556.424 where: short stacking energy: -228.844 Base-Backbone interact. energy: -0.014 local terms energy: -220.623417 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -65.397 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -775.902723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.902723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.132243 (E_RNA) where: Base-Base interactions energy: -552.962 where: short stacking energy: -219.039 Base-Backbone interact. energy: -0.830 local terms energy: -222.340353 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -61.996 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -776.541463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.541463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.019296 (E_RNA) where: Base-Base interactions energy: -543.897 where: short stacking energy: -225.845 Base-Backbone interact. energy: 0.053 local terms energy: -233.176165 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -742.904841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.904841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.383132 (E_RNA) where: Base-Base interactions energy: -547.040 where: short stacking energy: -216.991 Base-Backbone interact. energy: -0.131 local terms energy: -196.212466 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -66.411 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -726.334211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.334211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.116695 (E_RNA) where: Base-Base interactions energy: -518.186 where: short stacking energy: -209.647 Base-Backbone interact. energy: -1.737 local terms energy: -207.192872 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -710.751870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.751870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.637367 (E_RNA) where: Base-Base interactions energy: -512.424 where: short stacking energy: -215.845 Base-Backbone interact. energy: -0.637 local terms energy: -198.575981 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -65.388 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -697.047634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.047634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.644241 (E_RNA) where: Base-Base interactions energy: -486.678 where: short stacking energy: -191.253 Base-Backbone interact. energy: -1.870 local terms energy: -209.095836 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -56.478 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -693.079910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.079910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.968958 (E_RNA) where: Base-Base interactions energy: -495.625 where: short stacking energy: -193.400 Base-Backbone interact. energy: -0.784 local terms energy: -197.559996 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -668.115032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.115032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.466938 (E_RNA) where: Base-Base interactions energy: -484.300 where: short stacking energy: -193.976 Base-Backbone interact. energy: 0.625 local terms energy: -184.791850 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -674.195017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.195017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.459458 (E_RNA) where: Base-Base interactions energy: -481.010 where: short stacking energy: -180.860 Base-Backbone interact. energy: -0.456 local terms energy: -192.994046 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -54.238 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -787.928839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.928839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.816701 (E_RNA) where: Base-Base interactions energy: -547.992 where: short stacking energy: -225.766 Base-Backbone interact. energy: -0.084 local terms energy: -240.740758 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -777.024725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.024725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.163259 (E_RNA) where: Base-Base interactions energy: -549.964 where: short stacking energy: -215.452 Base-Backbone interact. energy: -0.864 local terms energy: -226.335211 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: 0.139 (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: 410 Temperature: 1.000000 Total energy: -749.577104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.577104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.819185 (E_RNA) where: Base-Base interactions energy: -514.438 where: short stacking energy: -212.627 Base-Backbone interact. energy: -0.718 local terms energy: -234.663039 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -67.966 Dist. restrs. and SS energy: 0.242 (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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -761.893944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.893944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.541919 (E_RNA) where: Base-Base interactions energy: -542.038 where: short stacking energy: -215.412 Base-Backbone interact. energy: -1.051 local terms energy: -219.452932 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -735.715781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.715781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.194510 (E_RNA) where: Base-Base interactions energy: -520.180 where: short stacking energy: -214.610 Base-Backbone interact. energy: -0.690 local terms energy: -215.324725 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -704.979383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.979383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.761293 (E_RNA) where: Base-Base interactions energy: -508.529 where: short stacking energy: -207.594 Base-Backbone interact. energy: -0.703 local terms energy: -196.529694 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -58.712 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -696.863147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.863147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.253705 (E_RNA) where: Base-Base interactions energy: -495.315 where: short stacking energy: -201.700 Base-Backbone interact. energy: 0.202 local terms energy: -202.141050 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -62.199 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -693.497587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.497587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.076111 (E_RNA) where: Base-Base interactions energy: -490.183 where: short stacking energy: -201.294 Base-Backbone interact. energy: -0.775 local terms energy: -203.118500 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -63.607 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -676.530449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.530449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.274044 (E_RNA) where: Base-Base interactions energy: -489.538 where: short stacking energy: -200.110 Base-Backbone interact. energy: 0.313 local terms energy: -188.049253 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -658.860743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.860743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.064436 (E_RNA) where: Base-Base interactions energy: -474.091 where: short stacking energy: -189.624 Base-Backbone interact. energy: 0.783 local terms energy: -186.756112 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -55.183 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: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -784.423114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.423114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.576117 (E_RNA) where: Base-Base interactions energy: -559.666 where: short stacking energy: -228.790 Base-Backbone interact. energy: -0.291 local terms energy: -224.619193 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -774.114763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.114763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.449356 (E_RNA) where: Base-Base interactions energy: -545.644 where: short stacking energy: -216.794 Base-Backbone interact. energy: 0.327 local terms energy: -229.132682 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -756.486380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.486380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.785366 (E_RNA) where: Base-Base interactions energy: -535.775 where: short stacking energy: -224.513 Base-Backbone interact. energy: -0.498 local terms energy: -220.512123 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -750.043989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.043989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.367339 (E_RNA) where: Base-Base interactions energy: -536.102 where: short stacking energy: -196.009 Base-Backbone interact. energy: -0.470 local terms energy: -213.795628 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -60.952 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -742.196906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.196906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.879304 (E_RNA) where: Base-Base interactions energy: -537.425 where: short stacking energy: -218.848 Base-Backbone interact. energy: -0.204 local terms energy: -205.249728 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -705.318810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.318810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.007013 (E_RNA) where: Base-Base interactions energy: -505.008 where: short stacking energy: -203.563 Base-Backbone interact. energy: -0.482 local terms energy: -200.517698 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -59.034 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -711.827877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.827877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.041768 (E_RNA) where: Base-Base interactions energy: -500.958 where: short stacking energy: -202.697 Base-Backbone interact. energy: -0.900 local terms energy: -210.183645 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -61.452 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -682.459590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.459590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.016398 (E_RNA) where: Base-Base interactions energy: -489.082 where: short stacking energy: -187.375 Base-Backbone interact. energy: -0.363 local terms energy: -193.571335 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -701.378011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.378011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.033956 (E_RNA) where: Base-Base interactions energy: -501.933 where: short stacking energy: -208.362 Base-Backbone interact. energy: 0.067 local terms energy: -200.167682 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -65.197 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: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -662.338973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.338973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.831806 (E_RNA) where: Base-Base interactions energy: -477.151 where: short stacking energy: -188.660 Base-Backbone interact. energy: 0.867 local terms energy: -186.548029 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -791.464332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.464332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.696189 (E_RNA) where: Base-Base interactions energy: -557.524 where: short stacking energy: -228.163 Base-Backbone interact. energy: -0.285 local terms energy: -233.887362 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: 0.232 (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: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -777.574929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.574929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.730604 (E_RNA) where: Base-Base interactions energy: -546.056 where: short stacking energy: -223.191 Base-Backbone interact. energy: -0.338 local terms energy: -231.336521 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -755.896569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.896569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.529328 (E_RNA) where: Base-Base interactions energy: -535.878 where: short stacking energy: -213.343 Base-Backbone interact. energy: -1.160 local terms energy: -219.491779 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -748.462130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.462130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.061010 (E_RNA) where: Base-Base interactions energy: -531.374 where: short stacking energy: -217.722 Base-Backbone interact. energy: 0.283 local terms energy: -217.969714 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -61.844 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -727.436103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.436103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.761988 (E_RNA) where: Base-Base interactions energy: -507.236 where: short stacking energy: -210.010 Base-Backbone interact. energy: -0.574 local terms energy: -219.951698 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -709.508253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.508253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.798283 (E_RNA) where: Base-Base interactions energy: -499.272 where: short stacking energy: -196.193 Base-Backbone interact. energy: -0.411 local terms energy: -210.115651 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -687.915628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.915628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.278857 (E_RNA) where: Base-Base interactions energy: -501.449 where: short stacking energy: -198.494 Base-Backbone interact. energy: -0.654 local terms energy: -186.175107 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -682.928599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.928599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.724650 (E_RNA) where: Base-Base interactions energy: -484.116 where: short stacking energy: -187.717 Base-Backbone interact. energy: -0.184 local terms energy: -199.424807 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -667.953745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.953745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.305797 (E_RNA) where: Base-Base interactions energy: -481.141 where: short stacking energy: -183.039 Base-Backbone interact. energy: -1.276 local terms energy: -185.888663 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -659.293984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.293984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.692868 (E_RNA) where: Base-Base interactions energy: -465.362 where: short stacking energy: -177.626 Base-Backbone interact. energy: 0.556 local terms energy: -194.886527 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -794.741998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.741998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.211868 (E_RNA) where: Base-Base interactions energy: -550.465 where: short stacking energy: -227.935 Base-Backbone interact. energy: -0.313 local terms energy: -244.434284 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -778.575679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.575679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.970295 (E_RNA) where: Base-Base interactions energy: -553.297 where: short stacking energy: -219.063 Base-Backbone interact. energy: -0.917 local terms energy: -224.756357 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -62.848 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -763.772611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.772611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.180928 (E_RNA) where: Base-Base interactions energy: -543.293 where: short stacking energy: -221.497 Base-Backbone interact. energy: -0.034 local terms energy: -220.854292 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -726.509184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.509184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.861004 (E_RNA) where: Base-Base interactions energy: -526.780 where: short stacking energy: -199.466 Base-Backbone interact. energy: 3.586 local terms energy: -203.667571 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -734.402966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.402966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.609879 (E_RNA) where: Base-Base interactions energy: -521.584 where: short stacking energy: -213.685 Base-Backbone interact. energy: -0.835 local terms energy: -212.190822 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -728.570626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.570626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.919005 (E_RNA) where: Base-Base interactions energy: -516.931 where: short stacking energy: -216.089 Base-Backbone interact. energy: -0.081 local terms energy: -211.907215 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -710.575578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.575578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.807118 (E_RNA) where: Base-Base interactions energy: -513.669 where: short stacking energy: -207.741 Base-Backbone interact. energy: -0.524 local terms energy: -196.613954 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -697.885025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.885025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.304761 (E_RNA) where: Base-Base interactions energy: -505.483 where: short stacking energy: -205.686 Base-Backbone interact. energy: -0.310 local terms energy: -192.511778 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -668.261583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.261583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.110184 (E_RNA) where: Base-Base interactions energy: -481.400 where: short stacking energy: -187.217 Base-Backbone interact. energy: 1.130 local terms energy: -188.841038 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -649.365023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.365023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.253926 (E_RNA) where: Base-Base interactions energy: -469.523 where: short stacking energy: -186.035 Base-Backbone interact. energy: -0.568 local terms energy: -180.163759 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -793.450873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.450873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.498417 (E_RNA) where: Base-Base interactions energy: -552.524 where: short stacking energy: -226.088 Base-Backbone interact. energy: -0.084 local terms energy: -240.890792 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -66.873 Dist. restrs. and SS energy: 0.048 (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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -768.822076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.822076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.202397 (E_RNA) where: Base-Base interactions energy: -552.744 where: short stacking energy: -219.470 Base-Backbone interact. energy: -0.065 local terms energy: -216.392587 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -772.283364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.283364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.425516 (E_RNA) where: Base-Base interactions energy: -552.066 where: short stacking energy: -221.122 Base-Backbone interact. energy: 0.403 local terms energy: -220.763244 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -62.337 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -727.275581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.275581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.857485 (E_RNA) where: Base-Base interactions energy: -517.614 where: short stacking energy: -205.745 Base-Backbone interact. energy: -0.268 local terms energy: -209.975090 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -734.690553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.690553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.365669 (E_RNA) where: Base-Base interactions energy: -517.469 where: short stacking energy: -212.545 Base-Backbone interact. energy: -0.161 local terms energy: -217.735607 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -718.043528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.043528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.074451 (E_RNA) where: Base-Base interactions energy: -500.326 where: short stacking energy: -191.670 Base-Backbone interact. energy: -0.799 local terms energy: -217.950129 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -699.848999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.848999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.359643 (E_RNA) where: Base-Base interactions energy: -491.244 where: short stacking energy: -197.774 Base-Backbone interact. energy: 0.012 local terms energy: -209.127799 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -56.488 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -678.524448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.524448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.936690 (E_RNA) where: Base-Base interactions energy: -502.328 where: short stacking energy: -202.920 Base-Backbone interact. energy: -0.500 local terms energy: -176.108222 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -685.244724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.244724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.044822 (E_RNA) where: Base-Base interactions energy: -489.474 where: short stacking energy: -200.767 Base-Backbone interact. energy: -0.671 local terms energy: -195.899736 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -676.658382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.658382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.860661 (E_RNA) where: Base-Base interactions energy: -483.155 where: short stacking energy: -188.078 Base-Backbone interact. energy: -0.950 local terms energy: -192.756445 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -773.125523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.125523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.326470 (E_RNA) where: Base-Base interactions energy: -548.576 where: short stacking energy: -215.238 Base-Backbone interact. energy: 0.638 local terms energy: -225.388365 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -787.244702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.244702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.916031 (E_RNA) where: Base-Base interactions energy: -549.381 where: short stacking energy: -218.843 Base-Backbone interact. energy: -1.225 local terms energy: -237.309165 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -751.253207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.253207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.697435 (E_RNA) where: Base-Base interactions energy: -528.938 where: short stacking energy: -214.901 Base-Backbone interact. energy: -0.006 local terms energy: -222.754089 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -63.754 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -734.311590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.311590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.773483 (E_RNA) where: Base-Base interactions energy: -522.205 where: short stacking energy: -215.266 Base-Backbone interact. energy: -0.283 local terms energy: -212.285543 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -734.610923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.610923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.749903 (E_RNA) where: Base-Base interactions energy: -520.285 where: short stacking energy: -219.588 Base-Backbone interact. energy: -0.778 local terms energy: -214.686922 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -63.706 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: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -715.045257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.045257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.134850 (E_RNA) where: Base-Base interactions energy: -509.408 where: short stacking energy: -202.115 Base-Backbone interact. energy: -0.120 local terms energy: -205.606831 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: 0.090 (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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -686.796858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.796858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.617519 (E_RNA) where: Base-Base interactions energy: -481.440 where: short stacking energy: -194.630 Base-Backbone interact. energy: -0.744 local terms energy: -205.434147 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -681.066415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.066415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.562393 (E_RNA) where: Base-Base interactions energy: -493.052 where: short stacking energy: -192.305 Base-Backbone interact. energy: -0.871 local terms energy: -187.639628 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -685.634079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.634079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.817275 (E_RNA) where: Base-Base interactions energy: -482.878 where: short stacking energy: -207.538 Base-Backbone interact. energy: -0.189 local terms energy: -203.749829 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -61.978 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: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -636.975499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.975499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.823658 (E_RNA) where: Base-Base interactions energy: -462.684 where: short stacking energy: -178.185 Base-Backbone interact. energy: 0.650 local terms energy: -175.790446 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -787.031237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.031237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.161340 (E_RNA) where: Base-Base interactions energy: -548.032 where: short stacking energy: -228.124 Base-Backbone interact. energy: -0.653 local terms energy: -238.476691 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -70.982 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -766.524045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.524045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.922656 (E_RNA) where: Base-Base interactions energy: -541.381 where: short stacking energy: -212.430 Base-Backbone interact. energy: -1.581 local terms energy: -223.961157 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -62.421 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -742.168025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.168025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.616746 (E_RNA) where: Base-Base interactions energy: -525.599 where: short stacking energy: -213.763 Base-Backbone interact. energy: -1.321 local terms energy: -215.696259 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -59.179 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -750.313715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.313715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.048895 (E_RNA) where: Base-Base interactions energy: -537.647 where: short stacking energy: -218.555 Base-Backbone interact. energy: 2.747 local terms energy: -216.149191 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -64.223 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -731.516597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.516597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.870822 (E_RNA) where: Base-Base interactions energy: -518.306 where: short stacking energy: -217.351 Base-Backbone interact. energy: -0.327 local terms energy: -213.238626 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -62.727 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -746.404616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.404616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.072433 (E_RNA) where: Base-Base interactions energy: -517.761 where: short stacking energy: -205.876 Base-Backbone interact. energy: 0.986 local terms energy: -230.297090 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -700.314066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.314066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.665519 (E_RNA) where: Base-Base interactions energy: -509.424 where: short stacking energy: -202.964 Base-Backbone interact. energy: -0.346 local terms energy: -190.895469 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -698.706922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.706922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.911423 (E_RNA) where: Base-Base interactions energy: -505.233 where: short stacking energy: -210.706 Base-Backbone interact. energy: -0.201 local terms energy: -194.477010 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -57.953 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -655.689328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.689328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.100772 (E_RNA) where: Base-Base interactions energy: -463.302 where: short stacking energy: -177.250 Base-Backbone interact. energy: -0.371 local terms energy: -193.427643 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -678.085672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.085672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.416782 (E_RNA) where: Base-Base interactions energy: -499.320 where: short stacking energy: -201.601 Base-Backbone interact. energy: -0.485 local terms energy: -178.612184 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -776.363643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.363643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.741889 (E_RNA) where: Base-Base interactions energy: -551.967 where: short stacking energy: -218.140 Base-Backbone interact. energy: 0.734 local terms energy: -225.509246 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -63.527 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -772.797337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.797337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.312048 (E_RNA) where: Base-Base interactions energy: -548.308 where: short stacking energy: -221.690 Base-Backbone interact. energy: -0.238 local terms energy: -224.766025 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -63.558 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -756.613279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.613279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.177887 (E_RNA) where: Base-Base interactions energy: -537.118 where: short stacking energy: -208.091 Base-Backbone interact. energy: -0.104 local terms energy: -219.956297 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -746.762174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.762174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.167150 (E_RNA) where: Base-Base interactions energy: -530.182 where: short stacking energy: -216.890 Base-Backbone interact. energy: -1.318 local terms energy: -215.667551 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -60.408 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -749.850731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.850731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.366384 (E_RNA) where: Base-Base interactions energy: -537.639 where: short stacking energy: -218.207 Base-Backbone interact. energy: -0.576 local terms energy: -212.151703 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -63.229 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -708.071756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.071756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.972539 (E_RNA) where: Base-Base interactions energy: -499.872 where: short stacking energy: -194.742 Base-Backbone interact. energy: -0.324 local terms energy: -208.776745 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -705.164009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.164009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.079066 (E_RNA) where: Base-Base interactions energy: -499.486 where: short stacking energy: -207.726 Base-Backbone interact. energy: -0.542 local terms energy: -206.051806 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -60.707 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -687.943804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.943804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.710989 (E_RNA) where: Base-Base interactions energy: -498.691 where: short stacking energy: -195.599 Base-Backbone interact. energy: -0.120 local terms energy: -189.900026 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -62.380 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -668.118086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.118086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.722970 (E_RNA) where: Base-Base interactions energy: -483.296 where: short stacking energy: -200.211 Base-Backbone interact. energy: 0.048 local terms energy: -185.474969 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -56.300 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -660.571893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.571893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.344636 (E_RNA) where: Base-Base interactions energy: -472.693 where: short stacking energy: -191.104 Base-Backbone interact. energy: -0.118 local terms energy: -188.533854 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -783.604380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.604380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.263160 (E_RNA) where: Base-Base interactions energy: -547.735 where: short stacking energy: -221.002 Base-Backbone interact. energy: -0.962 local terms energy: -235.566391 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -65.354 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -750.235740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.235740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.517310 (E_RNA) where: Base-Base interactions energy: -531.104 where: short stacking energy: -217.896 Base-Backbone interact. energy: 0.235 local terms energy: -219.648683 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -750.383944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.383944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.853829 (E_RNA) where: Base-Base interactions energy: -525.529 where: short stacking energy: -223.471 Base-Backbone interact. energy: -0.078 local terms energy: -225.246245 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -66.945 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -737.144814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.144814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.549879 (E_RNA) where: Base-Base interactions energy: -513.663 where: short stacking energy: -207.287 Base-Backbone interact. energy: -0.227 local terms energy: -223.659509 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -740.186009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.186009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.451766 (E_RNA) where: Base-Base interactions energy: -522.492 where: short stacking energy: -221.090 Base-Backbone interact. energy: -1.350 local terms energy: -216.609903 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -65.662 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -711.167003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.167003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.510347 (E_RNA) where: Base-Base interactions energy: -505.668 where: short stacking energy: -203.499 Base-Backbone interact. energy: -0.254 local terms energy: -205.588108 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -61.023 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -697.394567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.394567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.962111 (E_RNA) where: Base-Base interactions energy: -508.686 where: short stacking energy: -217.106 Base-Backbone interact. energy: -0.424 local terms energy: -188.852847 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -60.229 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -677.340320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.340320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.090228 (E_RNA) where: Base-Base interactions energy: -490.563 where: short stacking energy: -193.544 Base-Backbone interact. energy: -0.012 local terms energy: -187.515596 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -656.101158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.101158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.174392 (E_RNA) where: Base-Base interactions energy: -469.563 where: short stacking energy: -178.465 Base-Backbone interact. energy: 0.190 local terms energy: -187.801736 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -664.835795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.835795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.419867 (E_RNA) where: Base-Base interactions energy: -473.619 where: short stacking energy: -185.087 Base-Backbone interact. energy: -0.284 local terms energy: -191.516938 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -56.848 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -785.898872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.898872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.071386 (E_RNA) where: Base-Base interactions energy: -561.612 where: short stacking energy: -232.579 Base-Backbone interact. energy: -0.562 local terms energy: -223.897278 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -66.786 Dist. restrs. and SS energy: 0.173 (S_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: -768.533712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.533712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.137919 (E_RNA) where: Base-Base interactions energy: -547.620 where: short stacking energy: -220.799 Base-Backbone interact. energy: -0.589 local terms energy: -220.928666 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -60.392 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -746.460662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.460662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.594323 (E_RNA) where: Base-Base interactions energy: -525.610 where: short stacking energy: -219.937 Base-Backbone interact. energy: -0.224 local terms energy: -220.760753 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -65.898 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -730.724845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.724845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.244402 (E_RNA) where: Base-Base interactions energy: -519.715 where: short stacking energy: -221.376 Base-Backbone interact. energy: -0.362 local terms energy: -211.167687 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -64.241 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -726.052973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.052973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.540647 (E_RNA) where: Base-Base interactions energy: -518.949 where: short stacking energy: -211.001 Base-Backbone interact. energy: -0.624 local terms energy: -206.967817 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -712.723977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.723977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.770017 (E_RNA) where: Base-Base interactions energy: -508.626 where: short stacking energy: -201.266 Base-Backbone interact. energy: -1.239 local terms energy: -202.905581 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -63.943 Dist. restrs. and SS energy: 0.046 (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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -700.444928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.444928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.790477 (E_RNA) where: Base-Base interactions energy: -505.312 where: short stacking energy: -203.644 Base-Backbone interact. energy: -0.881 local terms energy: -194.596955 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -687.252795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.252795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.909304 (E_RNA) where: Base-Base interactions energy: -492.850 where: short stacking energy: -199.674 Base-Backbone interact. energy: -0.009 local terms energy: -195.049967 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -58.638 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -671.326704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.326704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.656440 (E_RNA) where: Base-Base interactions energy: -494.999 where: short stacking energy: -204.704 Base-Backbone interact. energy: 0.556 local terms energy: -177.212903 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -673.519764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.519764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.799217 (E_RNA) where: Base-Base interactions energy: -485.859 where: short stacking energy: -181.340 Base-Backbone interact. energy: 0.137 local terms energy: -188.077796 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -774.096921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.096921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.493512 (E_RNA) where: Base-Base interactions energy: -543.466 where: short stacking energy: -221.969 Base-Backbone interact. energy: -0.064 local terms energy: -230.963514 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -65.461 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -790.443218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.443218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.083119 (E_RNA) where: Base-Base interactions energy: -549.129 where: short stacking energy: -237.264 Base-Backbone interact. energy: -1.172 local terms energy: -240.781416 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -69.502 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -756.513167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.513167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.165936 (E_RNA) where: Base-Base interactions energy: -538.339 where: short stacking energy: -224.092 Base-Backbone interact. energy: -0.871 local terms energy: -217.955408 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -65.870 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: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -742.187361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.187361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.501134 (E_RNA) where: Base-Base interactions energy: -532.645 where: short stacking energy: -215.140 Base-Backbone interact. energy: -0.604 local terms energy: -209.251651 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -60.416 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -719.964809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.964809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.711834 (E_RNA) where: Base-Base interactions energy: -514.608 where: short stacking energy: -209.442 Base-Backbone interact. energy: -0.461 local terms energy: -205.642761 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -57.404 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -723.730885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.730885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.291062 (E_RNA) where: Base-Base interactions energy: -519.621 where: short stacking energy: -212.933 Base-Backbone interact. energy: -0.577 local terms energy: -204.093000 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -57.664 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -706.855147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.855147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.042766 (E_RNA) where: Base-Base interactions energy: -512.247 where: short stacking energy: -197.405 Base-Backbone interact. energy: -0.486 local terms energy: -194.309548 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -692.847431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.847431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.145338 (E_RNA) where: Base-Base interactions energy: -511.958 where: short stacking energy: -209.377 Base-Backbone interact. energy: -0.672 local terms energy: -180.515505 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -58.305 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -672.428052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.428052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.943720 (E_RNA) where: Base-Base interactions energy: -489.262 where: short stacking energy: -186.782 Base-Backbone interact. energy: -1.019 local terms energy: -182.662683 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -655.947369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.947369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.274595 (E_RNA) where: Base-Base interactions energy: -475.770 where: short stacking energy: -174.080 Base-Backbone interact. energy: 3.101 local terms energy: -183.605876 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -784.037004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.037004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.095357 (E_RNA) where: Base-Base interactions energy: -555.379 where: short stacking energy: -229.846 Base-Backbone interact. energy: -0.096 local terms energy: -228.620453 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -65.642 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -782.101252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.101252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.267142 (E_RNA) where: Base-Base interactions energy: -549.827 where: short stacking energy: -232.804 Base-Backbone interact. energy: -0.354 local terms energy: -232.086472 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -753.195169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.195169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.430001 (E_RNA) where: Base-Base interactions energy: -539.673 where: short stacking energy: -223.880 Base-Backbone interact. energy: -0.054 local terms energy: -213.703330 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -64.855 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -747.531385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.531385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.094535 (E_RNA) where: Base-Base interactions energy: -525.437 where: short stacking energy: -218.833 Base-Backbone interact. energy: 1.322 local terms energy: -223.979243 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -67.311 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -726.115922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.115922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.428791 (E_RNA) where: Base-Base interactions energy: -513.724 where: short stacking energy: -208.988 Base-Backbone interact. energy: -0.174 local terms energy: -212.530921 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -728.116622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.116622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.814429 (E_RNA) where: Base-Base interactions energy: -513.278 where: short stacking energy: -200.654 Base-Backbone interact. energy: -1.108 local terms energy: -214.428542 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -62.924 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -697.091025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.091025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.572625 (E_RNA) where: Base-Base interactions energy: -503.853 where: short stacking energy: -197.275 Base-Backbone interact. energy: 0.356 local terms energy: -194.075949 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -53.719 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -681.605654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.605654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.614999 (E_RNA) where: Base-Base interactions energy: -482.437 where: short stacking energy: -187.548 Base-Backbone interact. energy: 0.002 local terms energy: -200.179732 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -671.261272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.261272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.889573 (E_RNA) where: Base-Base interactions energy: -469.747 where: short stacking energy: -177.957 Base-Backbone interact. energy: -0.811 local terms energy: -202.331881 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -673.982753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.982753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.027371 (E_RNA) where: Base-Base interactions energy: -482.691 where: short stacking energy: -190.640 Base-Backbone interact. energy: 0.042 local terms energy: -192.377703 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -62.030 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: 422 Temperature: 0.900000 Total energy: -779.806724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.806724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.989588 (E_RNA) where: Base-Base interactions energy: -549.854 where: short stacking energy: -223.776 Base-Backbone interact. energy: -0.740 local terms energy: -229.395762 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -778.902345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.902345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.099917 (E_RNA) where: Base-Base interactions energy: -550.174 where: short stacking energy: -235.712 Base-Backbone interact. energy: -0.087 local terms energy: -228.838917 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -770.308461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.308461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.751845 (E_RNA) where: Base-Base interactions energy: -541.690 where: short stacking energy: -220.461 Base-Backbone interact. energy: -0.664 local terms energy: -228.397478 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -65.745 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -756.638251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.638251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.938084 (E_RNA) where: Base-Base interactions energy: -534.150 where: short stacking energy: -209.982 Base-Backbone interact. energy: -1.290 local terms energy: -221.498063 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -720.426775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.426775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.804865 (E_RNA) where: Base-Base interactions energy: -520.692 where: short stacking energy: -210.505 Base-Backbone interact. energy: -0.511 local terms energy: -199.601657 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -716.647196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.647196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.828832 (E_RNA) where: Base-Base interactions energy: -507.033 where: short stacking energy: -200.108 Base-Backbone interact. energy: -0.741 local terms energy: -210.054866 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -56.403 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -706.962035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.962035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.225812 (E_RNA) where: Base-Base interactions energy: -504.495 where: short stacking energy: -208.824 Base-Backbone interact. energy: -0.122 local terms energy: -203.609026 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -59.070 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -692.199519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.199519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.564381 (E_RNA) where: Base-Base interactions energy: -496.493 where: short stacking energy: -193.237 Base-Backbone interact. energy: -0.247 local terms energy: -195.824385 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -674.747331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.747331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.134912 (E_RNA) where: Base-Base interactions energy: -494.004 where: short stacking energy: -194.577 Base-Backbone interact. energy: 1.416 local terms energy: -182.545991 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -661.584411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.584411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.844930 (E_RNA) where: Base-Base interactions energy: -464.441 where: short stacking energy: -190.625 Base-Backbone interact. energy: -0.180 local terms energy: -198.223490 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -51.360 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -769.013949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.013949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.635658 (E_RNA) where: Base-Base interactions energy: -536.527 where: short stacking energy: -220.807 Base-Backbone interact. energy: -0.900 local terms energy: -232.209497 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -774.071115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.071115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.718856 (E_RNA) where: Base-Base interactions energy: -537.516 where: short stacking energy: -228.928 Base-Backbone interact. energy: -0.241 local terms energy: -236.961457 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -790.229471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.229471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.595694 (E_RNA) where: Base-Base interactions energy: -556.126 where: short stacking energy: -225.960 Base-Backbone interact. energy: 2.060 local terms energy: -236.530455 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -66.191 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -737.051956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.051956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.698760 (E_RNA) where: Base-Base interactions energy: -533.881 where: short stacking energy: -227.138 Base-Backbone interact. energy: -0.019 local terms energy: -203.798979 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -59.977 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -742.691286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.691286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.177427 (E_RNA) where: Base-Base interactions energy: -523.783 where: short stacking energy: -222.421 Base-Backbone interact. energy: -0.674 local terms energy: -218.721096 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -707.258221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.258221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.917247 (E_RNA) where: Base-Base interactions energy: -498.044 where: short stacking energy: -197.326 Base-Backbone interact. energy: -1.118 local terms energy: -208.755562 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -703.780223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.780223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.381261 (E_RNA) where: Base-Base interactions energy: -493.776 where: short stacking energy: -197.175 Base-Backbone interact. energy: 0.820 local terms energy: -211.425159 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -683.760938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.760938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.221377 (E_RNA) where: Base-Base interactions energy: -478.324 where: short stacking energy: -189.979 Base-Backbone interact. energy: 0.244 local terms energy: -206.141716 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -673.596700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.596700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.972543 (E_RNA) where: Base-Base interactions energy: -495.246 where: short stacking energy: -193.805 Base-Backbone interact. energy: -0.416 local terms energy: -178.309932 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -684.324807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.324807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.162619 (E_RNA) where: Base-Base interactions energy: -482.854 where: short stacking energy: -191.852 Base-Backbone interact. energy: -0.070 local terms energy: -202.239120 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -782.890666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.890666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.092052 (E_RNA) where: Base-Base interactions energy: -550.020 where: short stacking energy: -229.702 Base-Backbone interact. energy: -0.459 local terms energy: -232.613005 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -68.710 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -757.819777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.819777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.062857 (E_RNA) where: Base-Base interactions energy: -525.830 where: short stacking energy: -213.804 Base-Backbone interact. energy: -0.718 local terms energy: -231.514825 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -750.955763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.955763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.397228 (E_RNA) where: Base-Base interactions energy: -524.260 where: short stacking energy: -211.271 Base-Backbone interact. energy: 0.598 local terms energy: -227.735379 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -65.825 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -755.166246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.166246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.752445 (E_RNA) where: Base-Base interactions energy: -543.195 where: short stacking energy: -218.725 Base-Backbone interact. energy: -0.667 local terms energy: -211.890401 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -713.878196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.878196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.335321 (E_RNA) where: Base-Base interactions energy: -510.203 where: short stacking energy: -201.309 Base-Backbone interact. energy: -1.778 local terms energy: -202.354021 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -58.271 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -715.149674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.149674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.977783 (E_RNA) where: Base-Base interactions energy: -506.292 where: short stacking energy: -210.443 Base-Backbone interact. energy: -1.124 local terms energy: -208.561735 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -62.190 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -703.027764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.027764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.860080 (E_RNA) where: Base-Base interactions energy: -498.883 where: short stacking energy: -205.030 Base-Backbone interact. energy: -0.508 local terms energy: -204.469417 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -720.571468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.571468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.100042 (E_RNA) where: Base-Base interactions energy: -510.661 where: short stacking energy: -212.771 Base-Backbone interact. energy: -0.023 local terms energy: -210.416254 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -669.154410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.154410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.714562 (E_RNA) where: Base-Base interactions energy: -488.245 where: short stacking energy: -183.272 Base-Backbone interact. energy: -0.308 local terms energy: -181.161360 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -669.967266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.967266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.605866 (E_RNA) where: Base-Base interactions energy: -481.532 where: short stacking energy: -188.185 Base-Backbone interact. energy: 0.149 local terms energy: -189.223765 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -766.815120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.815120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.765576 (E_RNA) where: Base-Base interactions energy: -542.710 where: short stacking energy: -222.787 Base-Backbone interact. energy: -0.139 local terms energy: -224.916505 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -764.061258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.061258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.390136 (E_RNA) where: Base-Base interactions energy: -531.825 where: short stacking energy: -217.302 Base-Backbone interact. energy: -0.928 local terms energy: -231.636908 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -767.680943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.680943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.117814 (E_RNA) where: Base-Base interactions energy: -549.003 where: short stacking energy: -227.309 Base-Backbone interact. energy: -0.191 local terms energy: -218.923192 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -742.929630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.929630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.649001 (E_RNA) where: Base-Base interactions energy: -531.541 where: short stacking energy: -211.334 Base-Backbone interact. energy: -2.153 local terms energy: -209.955371 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -716.671293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.671293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.155577 (E_RNA) where: Base-Base interactions energy: -501.247 where: short stacking energy: -197.248 Base-Backbone interact. energy: -0.716 local terms energy: -215.192191 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -708.312581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.312581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.843197 (E_RNA) where: Base-Base interactions energy: -502.684 where: short stacking energy: -202.237 Base-Backbone interact. energy: -1.057 local terms energy: -205.101482 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -700.133446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.133446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.510050 (E_RNA) where: Base-Base interactions energy: -496.441 where: short stacking energy: -205.321 Base-Backbone interact. energy: -0.062 local terms energy: -204.007075 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -60.931 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -713.934444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.934444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.235396 (E_RNA) where: Base-Base interactions energy: -501.607 where: short stacking energy: -211.705 Base-Backbone interact. energy: -0.682 local terms energy: -211.946716 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -62.761 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -679.243463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.243463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.360908 (E_RNA) where: Base-Base interactions energy: -488.478 where: short stacking energy: -195.663 Base-Backbone interact. energy: 4.734 local terms energy: -196.617142 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -57.704 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -661.786066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.786066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.381487 (E_RNA) where: Base-Base interactions energy: -482.408 where: short stacking energy: -190.778 Base-Backbone interact. energy: -0.312 local terms energy: -179.661257 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -782.552053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.552053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.937716 (E_RNA) where: Base-Base interactions energy: -545.130 where: short stacking energy: -227.829 Base-Backbone interact. energy: -0.269 local terms energy: -237.539230 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -69.456 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -761.494404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.494404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.979293 (E_RNA) where: Base-Base interactions energy: -533.908 where: short stacking energy: -214.536 Base-Backbone interact. energy: -1.755 local terms energy: -226.315955 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -759.220869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.220869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.716953 (E_RNA) where: Base-Base interactions energy: -540.845 where: short stacking energy: -225.115 Base-Backbone interact. energy: -0.107 local terms energy: -218.764431 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -738.146390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.146390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.648860 (E_RNA) where: Base-Base interactions energy: -520.335 where: short stacking energy: -216.286 Base-Backbone interact. energy: -0.168 local terms energy: -218.145453 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -63.285 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: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -720.267397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.267397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.786410 (E_RNA) where: Base-Base interactions energy: -514.068 where: short stacking energy: -209.545 Base-Backbone interact. energy: -1.808 local terms energy: -204.910210 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -701.278758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.278758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.020503 (E_RNA) where: Base-Base interactions energy: -511.117 where: short stacking energy: -197.064 Base-Backbone interact. energy: 0.000 local terms energy: -190.904128 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -704.017617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.017617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.257760 (E_RNA) where: Base-Base interactions energy: -497.571 where: short stacking energy: -200.502 Base-Backbone interact. energy: -0.615 local terms energy: -206.071112 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -59.961 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -709.695252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.695252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.692676 (E_RNA) where: Base-Base interactions energy: -495.482 where: short stacking energy: -208.102 Base-Backbone interact. energy: -0.516 local terms energy: -214.695157 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -60.199 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -687.668540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.668540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.311346 (E_RNA) where: Base-Base interactions energy: -499.710 where: short stacking energy: -201.576 Base-Backbone interact. energy: -0.268 local terms energy: -188.333683 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -59.667 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -667.132071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.132071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.564832 (E_RNA) where: Base-Base interactions energy: -476.339 where: short stacking energy: -184.261 Base-Backbone interact. energy: -0.427 local terms energy: -190.798331 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -771.903146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.903146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.417837 (E_RNA) where: Base-Base interactions energy: -533.081 where: short stacking energy: -226.553 Base-Backbone interact. energy: -0.047 local terms energy: -239.289427 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -66.891 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -766.887131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.887131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.048519 (E_RNA) where: Base-Base interactions energy: -533.730 where: short stacking energy: -211.224 Base-Backbone interact. energy: -0.150 local terms energy: -233.168630 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -67.933 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -747.229648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.229648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.469489 (E_RNA) where: Base-Base interactions energy: -513.448 where: short stacking energy: -201.944 Base-Backbone interact. energy: -0.342 local terms energy: -233.680197 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -60.396 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -733.654366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.654366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.906911 (E_RNA) where: Base-Base interactions energy: -525.121 where: short stacking energy: -200.509 Base-Backbone interact. energy: -0.239 local terms energy: -208.547048 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -727.162389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.162389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.612611 (E_RNA) where: Base-Base interactions energy: -516.473 where: short stacking energy: -205.767 Base-Backbone interact. energy: -0.437 local terms energy: -210.702595 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -704.442895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.442895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.787888 (E_RNA) where: Base-Base interactions energy: -492.353 where: short stacking energy: -191.136 Base-Backbone interact. energy: -0.214 local terms energy: -212.221160 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -695.534334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.534334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.273512 (E_RNA) where: Base-Base interactions energy: -483.675 where: short stacking energy: -197.277 Base-Backbone interact. energy: 0.613 local terms energy: -213.211727 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -68.000 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -685.120704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.120704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.329440 (E_RNA) where: Base-Base interactions energy: -483.129 where: short stacking energy: -190.486 Base-Backbone interact. energy: -0.721 local terms energy: -201.479480 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -666.503752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.503752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.546433 (E_RNA) where: Base-Base interactions energy: -466.831 where: short stacking energy: -188.069 Base-Backbone interact. energy: -0.733 local terms energy: -199.982725 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -658.645124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.645124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.402913 (E_RNA) where: Base-Base interactions energy: -478.859 where: short stacking energy: -191.062 Base-Backbone interact. energy: -0.828 local terms energy: -179.716011 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -782.442606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.442606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.232290 (E_RNA) where: Base-Base interactions energy: -543.501 where: short stacking energy: -229.612 Base-Backbone interact. energy: -0.440 local terms energy: -239.290663 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -67.944 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -771.595740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.595740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.755798 (E_RNA) where: Base-Base interactions energy: -531.857 where: short stacking energy: -220.528 Base-Backbone interact. energy: -0.441 local terms energy: -239.457707 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -749.636597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.636597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.992270 (E_RNA) where: Base-Base interactions energy: -539.868 where: short stacking energy: -209.572 Base-Backbone interact. energy: -0.625 local terms energy: -209.499214 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -58.392 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: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -737.770646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.770646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.933649 (E_RNA) where: Base-Base interactions energy: -527.297 where: short stacking energy: -215.518 Base-Backbone interact. energy: -0.136 local terms energy: -210.500422 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -60.454 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -720.428355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.428355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.552150 (E_RNA) where: Base-Base interactions energy: -507.454 where: short stacking energy: -211.079 Base-Backbone interact. energy: -3.052 local terms energy: -211.046575 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -722.702616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.702616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.030240 (E_RNA) where: Base-Base interactions energy: -507.532 where: short stacking energy: -213.205 Base-Backbone interact. energy: 1.162 local terms energy: -216.659684 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -59.853 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -714.196940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.196940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.114855 (E_RNA) where: Base-Base interactions energy: -512.284 where: short stacking energy: -201.719 Base-Backbone interact. energy: -0.408 local terms energy: -202.422993 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -682.772165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.772165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.446964 (E_RNA) where: Base-Base interactions energy: -488.739 where: short stacking energy: -190.854 Base-Backbone interact. energy: -1.099 local terms energy: -193.609061 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -688.617260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.617260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.835878 (E_RNA) where: Base-Base interactions energy: -502.107 where: short stacking energy: -209.395 Base-Backbone interact. energy: -0.340 local terms energy: -186.389189 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -55.513 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -661.940784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.940784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.366218 (E_RNA) where: Base-Base interactions energy: -469.269 where: short stacking energy: -185.864 Base-Backbone interact. energy: 0.208 local terms energy: -193.306044 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -778.441473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.441473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.759890 (E_RNA) where: Base-Base interactions energy: -558.188 where: short stacking energy: -235.605 Base-Backbone interact. energy: -0.370 local terms energy: -220.201888 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -66.271 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -771.571668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.571668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.266401 (E_RNA) where: Base-Base interactions energy: -541.866 where: short stacking energy: -235.227 Base-Backbone interact. energy: -0.139 local terms energy: -230.262040 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -65.277 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -756.801239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.801239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.921669 (E_RNA) where: Base-Base interactions energy: -541.117 where: short stacking energy: -217.801 Base-Backbone interact. energy: 0.713 local terms energy: -216.517614 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -63.185 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -721.697019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.697019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.142549 (E_RNA) where: Base-Base interactions energy: -514.186 where: short stacking energy: -208.238 Base-Backbone interact. energy: -0.014 local terms energy: -207.942483 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -55.429 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -739.477901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.477901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.100261 (E_RNA) where: Base-Base interactions energy: -534.125 where: short stacking energy: -215.150 Base-Backbone interact. energy: -0.525 local terms energy: -205.450481 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -67.944 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -716.393710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.393710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.911113 (E_RNA) where: Base-Base interactions energy: -509.051 where: short stacking energy: -206.959 Base-Backbone interact. energy: -0.439 local terms energy: -207.421013 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -693.654136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.654136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.894795 (E_RNA) where: Base-Base interactions energy: -487.778 where: short stacking energy: -197.624 Base-Backbone interact. energy: -0.566 local terms energy: -205.550307 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -678.928731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.928731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.998226 (E_RNA) where: Base-Base interactions energy: -486.081 where: short stacking energy: -191.368 Base-Backbone interact. energy: 0.166 local terms energy: -194.082676 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -673.890926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.890926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.764655 (E_RNA) where: Base-Base interactions energy: -482.943 where: short stacking energy: -181.477 Base-Backbone interact. energy: -0.308 local terms energy: -191.513309 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -55.045 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -678.152815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.152815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.946570 (E_RNA) where: Base-Base interactions energy: -483.463 where: short stacking energy: -192.248 Base-Backbone interact. energy: -0.034 local terms energy: -195.448890 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -55.042 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -775.381828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.381828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.622670 (E_RNA) where: Base-Base interactions energy: -548.310 where: short stacking energy: -225.739 Base-Backbone interact. energy: -1.073 local terms energy: -226.239631 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -62.021 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -766.454121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.454121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.639275 (E_RNA) where: Base-Base interactions energy: -535.027 where: short stacking energy: -220.470 Base-Backbone interact. energy: -0.754 local terms energy: -230.857674 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -763.758785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.758785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.074625 (E_RNA) where: Base-Base interactions energy: -542.410 where: short stacking energy: -217.881 Base-Backbone interact. energy: 0.441 local terms energy: -222.105255 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -63.768 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -746.792539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.792539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.243994 (E_RNA) where: Base-Base interactions energy: -523.478 where: short stacking energy: -208.504 Base-Backbone interact. energy: 1.063 local terms energy: -224.828879 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -64.345 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -732.556860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.556860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.292951 (E_RNA) where: Base-Base interactions energy: -530.515 where: short stacking energy: -215.430 Base-Backbone interact. energy: -1.054 local terms energy: -201.724457 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -61.060 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -720.069293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.069293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.608861 (E_RNA) where: Base-Base interactions energy: -512.476 where: short stacking energy: -209.132 Base-Backbone interact. energy: -1.316 local terms energy: -206.817277 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -59.708 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -688.178573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.178573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.578722 (E_RNA) where: Base-Base interactions energy: -495.755 where: short stacking energy: -200.693 Base-Backbone interact. energy: 0.800 local terms energy: -193.623785 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -687.406329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.406329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.672806 (E_RNA) where: Base-Base interactions energy: -493.364 where: short stacking energy: -190.628 Base-Backbone interact. energy: -0.799 local terms energy: -193.509048 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -664.959402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.959402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.343392 (E_RNA) where: Base-Base interactions energy: -481.317 where: short stacking energy: -193.428 Base-Backbone interact. energy: -0.544 local terms energy: -183.482131 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -661.497892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.497892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.145794 (E_RNA) where: Base-Base interactions energy: -482.242 where: short stacking energy: -197.259 Base-Backbone interact. energy: -0.067 local terms energy: -179.837593 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -56.942 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -781.295051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.295051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.776053 (E_RNA) where: Base-Base interactions energy: -561.938 where: short stacking energy: -222.052 Base-Backbone interact. energy: -0.051 local terms energy: -219.787306 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -769.456923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.456923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.072437 (E_RNA) where: Base-Base interactions energy: -545.446 where: short stacking energy: -222.349 Base-Backbone interact. energy: -0.039 local terms energy: -224.587710 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -762.727678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.727678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.239081 (E_RNA) where: Base-Base interactions energy: -527.985 where: short stacking energy: -214.910 Base-Backbone interact. energy: -0.361 local terms energy: -234.893001 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -67.245 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -742.030857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.030857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.280189 (E_RNA) where: Base-Base interactions energy: -531.840 where: short stacking energy: -210.115 Base-Backbone interact. energy: -0.068 local terms energy: -210.372584 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -755.096726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.096726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.329574 (E_RNA) where: Base-Base interactions energy: -534.088 where: short stacking energy: -220.143 Base-Backbone interact. energy: -0.201 local terms energy: -221.040328 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -64.493 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: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -709.825434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.825434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.515531 (E_RNA) where: Base-Base interactions energy: -508.845 where: short stacking energy: -200.743 Base-Backbone interact. energy: -0.136 local terms energy: -201.534948 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -687.697241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.697241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.639137 (E_RNA) where: Base-Base interactions energy: -495.459 where: short stacking energy: -204.023 Base-Backbone interact. energy: -1.060 local terms energy: -192.119983 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -689.823020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.823020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.498088 (E_RNA) where: Base-Base interactions energy: -492.114 where: short stacking energy: -192.580 Base-Backbone interact. energy: -0.307 local terms energy: -198.077689 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -679.441820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.441820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.032730 (E_RNA) where: Base-Base interactions energy: -492.483 where: short stacking energy: -195.309 Base-Backbone interact. energy: -0.611 local terms energy: -186.938750 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -55.150 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -652.907898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.907898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.326826 (E_RNA) where: Base-Base interactions energy: -470.082 where: short stacking energy: -175.307 Base-Backbone interact. energy: -0.680 local terms energy: -182.564840 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -784.018992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.018992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.147686 (E_RNA) where: Base-Base interactions energy: -551.825 where: short stacking energy: -225.692 Base-Backbone interact. energy: -0.884 local terms energy: -231.439558 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -67.066 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. 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: -756.174216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.174216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.540889 (E_RNA) where: Base-Base interactions energy: -545.048 where: short stacking energy: -227.097 Base-Backbone interact. energy: -0.095 local terms energy: -211.397760 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -749.250782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.250782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.460081 (E_RNA) where: Base-Base interactions energy: -533.209 where: short stacking energy: -220.324 Base-Backbone interact. energy: -0.309 local terms energy: -215.941560 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -738.223698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.223698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.653591 (E_RNA) where: Base-Base interactions energy: -537.268 where: short stacking energy: -220.965 Base-Backbone interact. energy: -0.013 local terms energy: -201.372254 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -62.868 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -723.404694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.404694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.742432 (E_RNA) where: Base-Base interactions energy: -532.636 where: short stacking energy: -204.251 Base-Backbone interact. energy: -0.197 local terms energy: -190.909368 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -59.128 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -712.742882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.742882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.980978 (E_RNA) where: Base-Base interactions energy: -502.842 where: short stacking energy: -204.947 Base-Backbone interact. energy: -0.212 local terms energy: -209.926831 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -62.392 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -694.806988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.806988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.416863 (E_RNA) where: Base-Base interactions energy: -504.229 where: short stacking energy: -208.687 Base-Backbone interact. energy: -0.733 local terms energy: -190.455395 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -683.474466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.474466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.008366 (E_RNA) where: Base-Base interactions energy: -486.700 where: short stacking energy: -194.762 Base-Backbone interact. energy: -0.352 local terms energy: -196.956367 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -696.870499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.870499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.347213 (E_RNA) where: Base-Base interactions energy: -488.622 where: short stacking energy: -203.278 Base-Backbone interact. energy: -0.387 local terms energy: -208.338075 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -62.940 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -651.464324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.464324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.370129 (E_RNA) where: Base-Base interactions energy: -488.979 where: short stacking energy: -196.409 Base-Backbone interact. energy: -1.592 local terms energy: -161.799559 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -786.500405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.500405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.708235 (E_RNA) where: Base-Base interactions energy: -559.263 where: short stacking energy: -224.771 Base-Backbone interact. energy: -0.988 local terms energy: -226.457544 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -67.516 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -757.851704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.851704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.145840 (E_RNA) where: Base-Base interactions energy: -542.043 where: short stacking energy: -219.290 Base-Backbone interact. energy: 0.134 local terms energy: -216.236526 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -62.405 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -751.510744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.510744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.724958 (E_RNA) where: Base-Base interactions energy: -535.855 where: short stacking energy: -221.216 Base-Backbone interact. energy: 0.015 local terms energy: -215.884273 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -732.442953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.442953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.116342 (E_RNA) where: Base-Base interactions energy: -522.659 where: short stacking energy: -214.012 Base-Backbone interact. energy: -0.349 local terms energy: -210.109029 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -732.777589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.777589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.973078 (E_RNA) where: Base-Base interactions energy: -524.212 where: short stacking energy: -205.312 Base-Backbone interact. energy: 0.233 local terms energy: -208.993978 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -64.082 Dist. restrs. and SS energy: 0.195 (S_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: 433 Temperature: 1.150000 Total energy: -708.760517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.760517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.661651 (E_RNA) where: Base-Base interactions energy: -503.183 where: short stacking energy: -211.348 Base-Backbone interact. energy: -0.668 local terms energy: -205.810801 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -698.672575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.672575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.814365 (E_RNA) where: Base-Base interactions energy: -492.952 where: short stacking energy: -189.528 Base-Backbone interact. energy: -0.407 local terms energy: -205.455853 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -57.763 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -688.123430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.123430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.687511 (E_RNA) where: Base-Base interactions energy: -498.617 where: short stacking energy: -198.428 Base-Backbone interact. energy: 0.906 local terms energy: -190.976252 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -54.565 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -662.394386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.394386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.860459 (E_RNA) where: Base-Base interactions energy: -475.045 where: short stacking energy: -184.623 Base-Backbone interact. energy: 0.249 local terms energy: -188.064881 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -658.394392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.394392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.113684 (E_RNA) where: Base-Base interactions energy: -484.479 where: short stacking energy: -201.758 Base-Backbone interact. energy: -0.055 local terms energy: -174.579255 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -791.653782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.653782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.632435 (E_RNA) where: Base-Base interactions energy: -560.162 where: short stacking energy: -229.406 Base-Backbone interact. energy: -0.057 local terms energy: -232.414066 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -766.846919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.846919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.171990 (E_RNA) where: Base-Base interactions energy: -539.237 where: short stacking energy: -222.423 Base-Backbone interact. energy: -0.152 local terms energy: -227.782854 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -752.694032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.694032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.276808 (E_RNA) where: Base-Base interactions energy: -530.192 where: short stacking energy: -219.440 Base-Backbone interact. energy: -0.958 local terms energy: -222.126483 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -748.684748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.684748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.097867 (E_RNA) where: Base-Base interactions energy: -529.246 where: short stacking energy: -205.566 Base-Backbone interact. energy: -0.307 local terms energy: -219.545061 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -62.475 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -712.809338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.809338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.414835 (E_RNA) where: Base-Base interactions energy: -513.782 where: short stacking energy: -205.994 Base-Backbone interact. energy: 1.049 local terms energy: -200.682356 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -716.815967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.815967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.372307 (E_RNA) where: Base-Base interactions energy: -499.735 where: short stacking energy: -210.730 Base-Backbone interact. energy: -0.010 local terms energy: -217.627470 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -62.579 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -709.390188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.390188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.871332 (E_RNA) where: Base-Base interactions energy: -505.155 where: short stacking energy: -201.603 Base-Backbone interact. energy: -1.098 local terms energy: -203.619132 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -62.449 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -728.587105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.587105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.046454 (E_RNA) where: Base-Base interactions energy: -516.317 where: short stacking energy: -209.078 Base-Backbone interact. energy: -0.736 local terms energy: -211.993297 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -66.160 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -682.885703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.885703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.391955 (E_RNA) where: Base-Base interactions energy: -482.862 where: short stacking energy: -197.444 Base-Backbone interact. energy: -0.085 local terms energy: -201.445468 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -57.758 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: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -670.729858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.729858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.868268 (E_RNA) where: Base-Base interactions energy: -486.847 where: short stacking energy: -189.893 Base-Backbone interact. energy: -1.187 local terms energy: -182.833861 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -54.463 Dist. restrs. and SS energy: 0.138 (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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -791.425789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.425789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.721759 (E_RNA) where: Base-Base interactions energy: -563.583 where: short stacking energy: -237.374 Base-Backbone interact. energy: -0.211 local terms energy: -227.927929 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -69.036 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -766.760380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.760380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.038191 (E_RNA) where: Base-Base interactions energy: -537.906 where: short stacking energy: -211.857 Base-Backbone interact. energy: 0.247 local terms energy: -229.378382 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -63.578 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -785.215443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.215443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.904166 (E_RNA) where: Base-Base interactions energy: -558.129 where: short stacking energy: -217.306 Base-Backbone interact. energy: -0.962 local terms energy: -226.812977 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -738.856180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.856180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.469911 (E_RNA) where: Base-Base interactions energy: -528.730 where: short stacking energy: -211.418 Base-Backbone interact. energy: -0.389 local terms energy: -210.351228 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -67.379 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -724.656633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.656633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.574935 (E_RNA) where: Base-Base interactions energy: -516.965 where: short stacking energy: -202.739 Base-Backbone interact. energy: -0.523 local terms energy: -208.087274 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -63.842 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -719.247700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.247700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.741930 (E_RNA) where: Base-Base interactions energy: -495.368 where: short stacking energy: -199.942 Base-Backbone interact. energy: -0.241 local terms energy: -224.132898 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -62.786 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -704.082934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.082934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.419329 (E_RNA) where: Base-Base interactions energy: -511.025 where: short stacking energy: -203.649 Base-Backbone interact. energy: 0.490 local terms energy: -193.884002 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -690.257981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.257981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.476679 (E_RNA) where: Base-Base interactions energy: -487.969 where: short stacking energy: -199.466 Base-Backbone interact. energy: -0.460 local terms energy: -202.048185 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -60.441 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -682.071396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.071396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.645549 (E_RNA) where: Base-Base interactions energy: -488.048 where: short stacking energy: -192.760 Base-Backbone interact. energy: 0.920 local terms energy: -195.517167 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -678.594624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.594624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.671519 (E_RNA) where: Base-Base interactions energy: -484.625 where: short stacking energy: -199.911 Base-Backbone interact. energy: 6.191 local terms energy: -201.237698 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -58.077 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: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -774.254247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.254247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.370083 (E_RNA) where: Base-Base interactions energy: -554.696 where: short stacking energy: -221.393 Base-Backbone interact. energy: 0.182 local terms energy: -219.856194 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -61.029 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -768.646199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.646199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.898178 (E_RNA) where: Base-Base interactions energy: -529.126 where: short stacking energy: -208.280 Base-Backbone interact. energy: -0.603 local terms energy: -239.169067 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -767.018421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.018421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.449949 (E_RNA) where: Base-Base interactions energy: -542.399 where: short stacking energy: -205.109 Base-Backbone interact. energy: -2.303 local terms energy: -222.748276 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -735.088993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.088993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.436475 (E_RNA) where: Base-Base interactions energy: -519.540 where: short stacking energy: -206.191 Base-Backbone interact. energy: -0.510 local terms energy: -215.387320 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -61.547 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -721.682405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.682405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.987884 (E_RNA) where: Base-Base interactions energy: -520.712 where: short stacking energy: -215.710 Base-Backbone interact. energy: -1.399 local terms energy: -199.876620 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -57.902 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -721.434393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.434393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.451265 (E_RNA) where: Base-Base interactions energy: -498.580 where: short stacking energy: -207.077 Base-Backbone interact. energy: -0.108 local terms energy: -223.762915 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -66.759 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -719.067407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.067407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.993841 (E_RNA) where: Base-Base interactions energy: -507.250 where: short stacking energy: -209.312 Base-Backbone interact. energy: -1.326 local terms energy: -211.418004 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -695.675193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.675193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.603907 (E_RNA) where: Base-Base interactions energy: -505.472 where: short stacking energy: -205.590 Base-Backbone interact. energy: 0.167 local terms energy: -191.298558 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -62.352 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -687.891044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.891044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.165728 (E_RNA) where: Base-Base interactions energy: -488.166 where: short stacking energy: -198.554 Base-Backbone interact. energy: -0.112 local terms energy: -200.887903 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -664.188383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.188383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.351524 (E_RNA) where: Base-Base interactions energy: -485.410 where: short stacking energy: -179.956 Base-Backbone interact. energy: -0.172 local terms energy: -178.770295 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -794.949404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.949404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.353819 (E_RNA) where: Base-Base interactions energy: -567.517 where: short stacking energy: -239.367 Base-Backbone interact. energy: -0.303 local terms energy: -227.533436 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -69.224 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -773.533473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.533473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.903481 (E_RNA) where: Base-Base interactions energy: -541.569 where: short stacking energy: -225.152 Base-Backbone interact. energy: -0.246 local terms energy: -232.088096 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -67.642 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -772.158152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.158152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.404183 (E_RNA) where: Base-Base interactions energy: -544.522 where: short stacking energy: -227.529 Base-Backbone interact. energy: -0.343 local terms energy: -227.538479 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -744.978796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.978796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.855257 (E_RNA) where: Base-Base interactions energy: -529.530 where: short stacking energy: -215.968 Base-Backbone interact. energy: -0.434 local terms energy: -215.890831 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -731.345466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.345466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.184770 (E_RNA) where: Base-Base interactions energy: -524.529 where: short stacking energy: -212.502 Base-Backbone interact. energy: -0.146 local terms energy: -207.510153 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -56.847 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -706.655994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.655994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.005036 (E_RNA) where: Base-Base interactions energy: -501.360 where: short stacking energy: -194.639 Base-Backbone interact. energy: 2.663 local terms energy: -208.308127 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -695.522929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.522929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.332134 (E_RNA) where: Base-Base interactions energy: -517.961 where: short stacking energy: -216.460 Base-Backbone interact. energy: -0.433 local terms energy: -177.938143 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -695.934051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.934051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.156196 (E_RNA) where: Base-Base interactions energy: -494.881 where: short stacking energy: -201.780 Base-Backbone interact. energy: -0.489 local terms energy: -200.786958 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -690.570154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.570154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.246736 (E_RNA) where: Base-Base interactions energy: -492.279 where: short stacking energy: -208.560 Base-Backbone interact. energy: -0.013 local terms energy: -198.954427 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -657.583716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.583716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.541104 (E_RNA) where: Base-Base interactions energy: -478.564 where: short stacking energy: -201.512 Base-Backbone interact. energy: -0.132 local terms energy: -179.845596 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -63.014 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -788.390269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.390269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.513070 (E_RNA) where: Base-Base interactions energy: -554.826 where: short stacking energy: -236.849 Base-Backbone interact. energy: -0.796 local terms energy: -232.891045 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -779.607383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.607383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.798226 (E_RNA) where: Base-Base interactions energy: -563.809 where: short stacking energy: -223.668 Base-Backbone interact. energy: 1.382 local terms energy: -217.371636 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -756.159214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.159214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.637307 (E_RNA) where: Base-Base interactions energy: -533.834 where: short stacking energy: -219.142 Base-Backbone interact. energy: -0.740 local terms energy: -222.062740 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -753.374817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.374817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.468330 (E_RNA) where: Base-Base interactions energy: -528.900 where: short stacking energy: -213.288 Base-Backbone interact. energy: -0.117 local terms energy: -224.451195 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -63.906 Dist. restrs. and SS energy: 0.094 (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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -739.333533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.333533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.680130 (E_RNA) where: Base-Base interactions energy: -529.945 where: short stacking energy: -217.323 Base-Backbone interact. energy: -0.285 local terms energy: -209.450505 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -696.775397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.775397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.407593 (E_RNA) where: Base-Base interactions energy: -500.388 where: short stacking energy: -194.947 Base-Backbone interact. energy: -0.398 local terms energy: -197.621563 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -717.119865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.119865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.815742 (E_RNA) where: Base-Base interactions energy: -502.813 where: short stacking energy: -202.949 Base-Backbone interact. energy: -0.260 local terms energy: -214.742313 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -688.241021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.241021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.619729 (E_RNA) where: Base-Base interactions energy: -490.043 where: short stacking energy: -200.832 Base-Backbone interact. energy: -0.707 local terms energy: -197.869989 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -685.777406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.777406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.354774 (E_RNA) where: Base-Base interactions energy: -488.107 where: short stacking energy: -182.078 Base-Backbone interact. energy: -0.269 local terms energy: -197.978511 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -682.475936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.475936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.842293 (E_RNA) where: Base-Base interactions energy: -480.428 where: short stacking energy: -192.666 Base-Backbone interact. energy: -0.507 local terms energy: -201.907055 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -771.523171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.523171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.786716 (E_RNA) where: Base-Base interactions energy: -537.635 where: short stacking energy: -208.616 Base-Backbone interact. energy: -0.347 local terms energy: -233.805282 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -761.187520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.187520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.734686 (E_RNA) where: Base-Base interactions energy: -537.854 where: short stacking energy: -221.921 Base-Backbone interact. energy: -0.110 local terms energy: -223.770478 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -60.425 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -760.699387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.699387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.126549 (E_RNA) where: Base-Base interactions energy: -541.496 where: short stacking energy: -222.275 Base-Backbone interact. energy: 0.071 local terms energy: -219.701125 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -736.865506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.865506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.216392 (E_RNA) where: Base-Base interactions energy: -514.580 where: short stacking energy: -216.543 Base-Backbone interact. energy: 0.093 local terms energy: -222.729943 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -734.030876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.030876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.742623 (E_RNA) where: Base-Base interactions energy: -513.701 where: short stacking energy: -208.438 Base-Backbone interact. energy: -0.046 local terms energy: -220.995927 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -700.955370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.955370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.525360 (E_RNA) where: Base-Base interactions energy: -490.601 where: short stacking energy: -192.578 Base-Backbone interact. energy: -0.959 local terms energy: -209.965673 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -694.407490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.407490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.177734 (E_RNA) where: Base-Base interactions energy: -494.817 where: short stacking energy: -187.218 Base-Backbone interact. energy: -0.322 local terms energy: -200.039242 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -687.019849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.019849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.844522 (E_RNA) where: Base-Base interactions energy: -493.763 where: short stacking energy: -196.106 Base-Backbone interact. energy: -0.088 local terms energy: -193.993000 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -686.689078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.689078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.300489 (E_RNA) where: Base-Base interactions energy: -502.290 where: short stacking energy: -201.991 Base-Backbone interact. energy: 0.919 local terms energy: -185.929569 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -65.439 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -671.242670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.242670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.331077 (E_RNA) where: Base-Base interactions energy: -491.372 where: short stacking energy: -202.342 Base-Backbone interact. energy: -1.134 local terms energy: -179.824804 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -52.463 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: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -783.242904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.242904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.024809 (E_RNA) where: Base-Base interactions energy: -551.595 where: short stacking energy: -228.774 Base-Backbone interact. energy: -1.179 local terms energy: -231.250829 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -69.172 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -782.601566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.601566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.936381 (E_RNA) where: Base-Base interactions energy: -547.964 where: short stacking energy: -228.668 Base-Backbone interact. energy: 0.359 local terms energy: -235.330996 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -760.581725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.581725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.830533 (E_RNA) where: Base-Base interactions energy: -533.171 where: short stacking energy: -223.455 Base-Backbone interact. energy: -0.302 local terms energy: -227.357484 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -65.028 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -731.431498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.431498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.227706 (E_RNA) where: Base-Base interactions energy: -520.506 where: short stacking energy: -213.298 Base-Backbone interact. energy: -0.193 local terms energy: -211.528717 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -735.686480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.686480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.887820 (E_RNA) where: Base-Base interactions energy: -521.326 where: short stacking energy: -202.819 Base-Backbone interact. energy: -0.220 local terms energy: -214.341616 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -59.653 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -721.910043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.910043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.271859 (E_RNA) where: Base-Base interactions energy: -516.014 where: short stacking energy: -212.259 Base-Backbone interact. energy: -0.276 local terms energy: -205.981806 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -691.362623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.362623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.334963 (E_RNA) where: Base-Base interactions energy: -502.353 where: short stacking energy: -199.758 Base-Backbone interact. energy: -0.213 local terms energy: -189.768376 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -55.066 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -698.599000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.599000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.088417 (E_RNA) where: Base-Base interactions energy: -507.967 where: short stacking energy: -205.670 Base-Backbone interact. energy: -0.694 local terms energy: -190.427840 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -670.359629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.359629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.795970 (E_RNA) where: Base-Base interactions energy: -485.582 where: short stacking energy: -191.080 Base-Backbone interact. energy: 6.501 local terms energy: -191.714804 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -667.055093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.055093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.930962 (E_RNA) where: Base-Base interactions energy: -477.623 where: short stacking energy: -191.268 Base-Backbone interact. energy: -0.093 local terms energy: -190.215067 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -54.591 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -792.878875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.878875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.102721 (E_RNA) where: Base-Base interactions energy: -564.815 where: short stacking energy: -233.819 Base-Backbone interact. energy: 1.258 local terms energy: -229.545705 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -66.011 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -765.845012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.845012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.234222 (E_RNA) where: Base-Base interactions energy: -549.132 where: short stacking energy: -224.038 Base-Backbone interact. energy: -0.844 local terms energy: -216.257969 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -64.698 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -775.618005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.618005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.991568 (E_RNA) where: Base-Base interactions energy: -551.604 where: short stacking energy: -228.950 Base-Backbone interact. energy: -0.595 local terms energy: -223.791985 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -69.096 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -757.759538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.759538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.414317 (E_RNA) where: Base-Base interactions energy: -523.106 where: short stacking energy: -215.100 Base-Backbone interact. energy: -0.798 local terms energy: -234.510451 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -718.488487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.488487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.944484 (E_RNA) where: Base-Base interactions energy: -517.905 where: short stacking energy: -200.178 Base-Backbone interact. energy: -0.139 local terms energy: -200.900306 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -714.602246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.602246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.174807 (E_RNA) where: Base-Base interactions energy: -509.551 where: short stacking energy: -212.165 Base-Backbone interact. energy: -0.095 local terms energy: -205.529011 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -66.630 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -701.097462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.097462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.493110 (E_RNA) where: Base-Base interactions energy: -498.540 where: short stacking energy: -197.974 Base-Backbone interact. energy: 0.268 local terms energy: -203.221564 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -55.270 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -702.443443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.443443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.050620 (E_RNA) where: Base-Base interactions energy: -504.279 where: short stacking energy: -202.147 Base-Backbone interact. energy: -0.177 local terms energy: -198.595108 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -59.451 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -678.591510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.591510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.352931 (E_RNA) where: Base-Base interactions energy: -496.194 where: short stacking energy: -198.268 Base-Backbone interact. energy: -0.853 local terms energy: -182.305566 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -664.093096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.093096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.609016 (E_RNA) where: Base-Base interactions energy: -493.816 where: short stacking energy: -194.395 Base-Backbone interact. energy: 5.479 local terms energy: -176.271366 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -56.425 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -787.178049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.178049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.455878 (E_RNA) where: Base-Base interactions energy: -559.422 where: short stacking energy: -227.607 Base-Backbone interact. energy: -0.164 local terms energy: -227.870205 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -68.772 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -766.990563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.990563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.685233 (E_RNA) where: Base-Base interactions energy: -549.246 where: short stacking energy: -223.181 Base-Backbone interact. energy: -0.742 local terms energy: -217.697733 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -61.948 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -761.515157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.515157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.878413 (E_RNA) where: Base-Base interactions energy: -542.071 where: short stacking energy: -219.404 Base-Backbone interact. energy: -1.409 local terms energy: -218.397632 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -65.992 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -745.630882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.630882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.351771 (E_RNA) where: Base-Base interactions energy: -520.319 where: short stacking energy: -211.109 Base-Backbone interact. energy: -0.649 local terms energy: -225.383710 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -65.278 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -737.400655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.400655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.284424 (E_RNA) where: Base-Base interactions energy: -516.524 where: short stacking energy: -219.081 Base-Backbone interact. energy: -0.122 local terms energy: -221.638316 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -65.423 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -730.081534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.081534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.550703 (E_RNA) where: Base-Base interactions energy: -525.979 where: short stacking energy: -204.163 Base-Backbone interact. energy: -0.131 local terms energy: -204.440559 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -703.918677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.918677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.565007 (E_RNA) where: Base-Base interactions energy: -491.207 where: short stacking energy: -192.502 Base-Backbone interact. energy: -0.755 local terms energy: -212.602678 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -60.538 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -687.542379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.542379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.590943 (E_RNA) where: Base-Base interactions energy: -485.295 where: short stacking energy: -201.937 Base-Backbone interact. energy: -0.172 local terms energy: -203.123687 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -56.598 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -679.122605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.122605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.718572 (E_RNA) where: Base-Base interactions energy: -491.105 where: short stacking energy: -204.876 Base-Backbone interact. energy: 0.550 local terms energy: -189.163883 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -673.841759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.841759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.153083 (E_RNA) where: Base-Base interactions energy: -470.927 where: short stacking energy: -183.386 Base-Backbone interact. energy: -1.088 local terms energy: -202.138535 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -799.235058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.235058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.672011 (E_RNA) where: Base-Base interactions energy: -556.249 where: short stacking energy: -232.156 Base-Backbone interact. energy: -0.008 local terms energy: -243.415490 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -72.068 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -777.140263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.140263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.565305 (E_RNA) where: Base-Base interactions energy: -545.467 where: short stacking energy: -223.684 Base-Backbone interact. energy: -0.845 local terms energy: -231.253501 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -67.252 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -757.222449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.222449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.020241 (E_RNA) where: Base-Base interactions energy: -529.745 where: short stacking energy: -214.613 Base-Backbone interact. energy: -0.622 local terms energy: -227.653322 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -59.176 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -747.091611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.091611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.481541 (E_RNA) where: Base-Base interactions energy: -534.397 where: short stacking energy: -217.874 Base-Backbone interact. energy: -0.235 local terms energy: -212.850104 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -727.100785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.100785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.321065 (E_RNA) where: Base-Base interactions energy: -531.772 where: short stacking energy: -220.933 Base-Backbone interact. energy: -0.524 local terms energy: -195.024992 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -62.935 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: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -715.821382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.821382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.369625 (E_RNA) where: Base-Base interactions energy: -513.427 where: short stacking energy: -205.983 Base-Backbone interact. energy: -0.837 local terms energy: -202.106326 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -701.202619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.202619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.408215 (E_RNA) where: Base-Base interactions energy: -506.823 where: short stacking energy: -197.504 Base-Backbone interact. energy: -0.166 local terms energy: -195.419535 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -60.654 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: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -687.750450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.750450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.142803 (E_RNA) where: Base-Base interactions energy: -486.062 where: short stacking energy: -202.235 Base-Backbone interact. energy: -0.281 local terms energy: -201.799311 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -57.635 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -673.443436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.443436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.952226 (E_RNA) where: Base-Base interactions energy: -477.526 where: short stacking energy: -186.903 Base-Backbone interact. energy: -0.771 local terms energy: -195.654994 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -59.187 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -662.503458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.503458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.438538 (E_RNA) where: Base-Base interactions energy: -481.531 where: short stacking energy: -190.723 Base-Backbone interact. energy: -0.413 local terms energy: -181.494276 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -58.073 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -791.021628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.021628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.304978 (E_RNA) where: Base-Base interactions energy: -550.476 where: short stacking energy: -239.155 Base-Backbone interact. energy: -0.508 local terms energy: -240.321733 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -70.122 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -789.196645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.196645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.404883 (E_RNA) where: Base-Base interactions energy: -542.135 where: short stacking energy: -225.131 Base-Backbone interact. energy: -0.726 local terms energy: -246.544482 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -69.184 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -767.395078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.395078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.780153 (E_RNA) where: Base-Base interactions energy: -539.444 where: short stacking energy: -216.738 Base-Backbone interact. energy: -0.733 local terms energy: -227.603115 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -734.729312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.729312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.279269 (E_RNA) where: Base-Base interactions energy: -531.614 where: short stacking energy: -201.842 Base-Backbone interact. energy: -0.388 local terms energy: -203.277765 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -726.351355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.351355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.209292 (E_RNA) where: Base-Base interactions energy: -518.213 where: short stacking energy: -212.451 Base-Backbone interact. energy: 0.078 local terms energy: -209.074101 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -714.266168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.266168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.712298 (E_RNA) where: Base-Base interactions energy: -516.312 where: short stacking energy: -211.096 Base-Backbone interact. energy: -0.606 local terms energy: -197.794297 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -711.689852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.689852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.795175 (E_RNA) where: Base-Base interactions energy: -506.907 where: short stacking energy: -211.441 Base-Backbone interact. energy: -0.011 local terms energy: -205.877384 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -684.549464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.549464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.724039 (E_RNA) where: Base-Base interactions energy: -481.367 where: short stacking energy: -197.970 Base-Backbone interact. energy: -0.478 local terms energy: -203.878133 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -59.799 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -696.847041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.847041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.222697 (E_RNA) where: Base-Base interactions energy: -490.751 where: short stacking energy: -202.530 Base-Backbone interact. energy: -0.315 local terms energy: -206.156720 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -663.022499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.022499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.553500 (E_RNA) where: Base-Base interactions energy: -485.444 where: short stacking energy: -193.453 Base-Backbone interact. energy: -0.272 local terms energy: -177.837047 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -781.599136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.599136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.368295 (E_RNA) where: Base-Base interactions energy: -545.328 where: short stacking energy: -233.494 Base-Backbone interact. energy: -0.105 local terms energy: -236.935981 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -781.119894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.119894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.438439 (E_RNA) where: Base-Base interactions energy: -554.981 where: short stacking energy: -231.911 Base-Backbone interact. energy: -0.383 local terms energy: -226.074777 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -750.567489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.567489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.192596 (E_RNA) where: Base-Base interactions energy: -530.546 where: short stacking energy: -199.854 Base-Backbone interact. energy: -1.054 local terms energy: -220.592232 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -58.969 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -771.043219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.043219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.549753 (E_RNA) where: Base-Base interactions energy: -551.673 where: short stacking energy: -218.572 Base-Backbone interact. energy: -0.664 local terms energy: -219.213094 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -66.780 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -728.866732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.866732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.241502 (E_RNA) where: Base-Base interactions energy: -528.169 where: short stacking energy: -211.916 Base-Backbone interact. energy: 0.200 local terms energy: -201.272493 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -726.044343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.044343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.615818 (E_RNA) where: Base-Base interactions energy: -527.026 where: short stacking energy: -213.221 Base-Backbone interact. energy: -0.494 local terms energy: -199.095656 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -59.344 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -712.960286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.960286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.391328 (E_RNA) where: Base-Base interactions energy: -513.724 where: short stacking energy: -197.103 Base-Backbone interact. energy: -0.046 local terms energy: -199.621381 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -700.534511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.534511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.105617 (E_RNA) where: Base-Base interactions energy: -496.407 where: short stacking energy: -206.734 Base-Backbone interact. energy: 0.159 local terms energy: -204.857363 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -63.929 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -677.402463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.402463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.704901 (E_RNA) where: Base-Base interactions energy: -481.033 where: short stacking energy: -189.666 Base-Backbone interact. energy: -0.560 local terms energy: -196.112285 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -672.471238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.471238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.147291 (E_RNA) where: Base-Base interactions energy: -486.686 where: short stacking energy: -190.798 Base-Backbone interact. energy: -0.079 local terms energy: -186.382241 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -787.511146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.511146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.059702 (E_RNA) where: Base-Base interactions energy: -551.470 where: short stacking energy: -229.565 Base-Backbone interact. energy: -0.457 local terms energy: -236.132218 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -67.654 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -762.201204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.201204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.471338 (E_RNA) where: Base-Base interactions energy: -532.858 where: short stacking energy: -228.469 Base-Backbone interact. energy: -1.275 local terms energy: -228.337645 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -67.635 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -741.311860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.311860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.457275 (E_RNA) where: Base-Base interactions energy: -520.670 where: short stacking energy: -210.888 Base-Backbone interact. energy: -0.650 local terms energy: -220.137275 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -737.930547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.930547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.294527 (E_RNA) where: Base-Base interactions energy: -529.867 where: short stacking energy: -210.032 Base-Backbone interact. energy: -0.247 local terms energy: -208.180264 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -746.759350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.759350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.507552 (E_RNA) where: Base-Base interactions energy: -531.737 where: short stacking energy: -214.970 Base-Backbone interact. energy: -1.108 local terms energy: -214.662374 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -726.320190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.320190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.823161 (E_RNA) where: Base-Base interactions energy: -509.991 where: short stacking energy: -203.174 Base-Backbone interact. energy: -0.446 local terms energy: -216.385976 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -697.322679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.322679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.717044 (E_RNA) where: Base-Base interactions energy: -489.211 where: short stacking energy: -193.228 Base-Backbone interact. energy: -1.858 local terms energy: -206.647779 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -692.320294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.320294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.750036 (E_RNA) where: Base-Base interactions energy: -502.287 where: short stacking energy: -188.018 Base-Backbone interact. energy: -1.144 local terms energy: -189.318892 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -683.706400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.706400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.204699 (E_RNA) where: Base-Base interactions energy: -496.155 where: short stacking energy: -193.835 Base-Backbone interact. energy: 0.047 local terms energy: -188.096874 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -659.561732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.561732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.013519 (E_RNA) where: Base-Base interactions energy: -460.317 where: short stacking energy: -178.438 Base-Backbone interact. energy: -1.235 local terms energy: -198.461218 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -775.725492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.725492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.077179 (E_RNA) where: Base-Base interactions energy: -543.912 where: short stacking energy: -226.896 Base-Backbone interact. energy: -0.128 local terms energy: -232.037209 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -62.969 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -766.242158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.242158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.504450 (E_RNA) where: Base-Base interactions energy: -552.232 where: short stacking energy: -223.680 Base-Backbone interact. energy: -0.343 local terms energy: -213.929398 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -762.502975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.502975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.055138 (E_RNA) where: Base-Base interactions energy: -533.219 where: short stacking energy: -224.483 Base-Backbone interact. energy: -0.464 local terms energy: -229.371651 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -68.977 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -735.694113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.694113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.251717 (E_RNA) where: Base-Base interactions energy: -525.647 where: short stacking energy: -215.218 Base-Backbone interact. energy: -0.819 local terms energy: -209.786449 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -727.759513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.759513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.139946 (E_RNA) where: Base-Base interactions energy: -510.530 where: short stacking energy: -202.671 Base-Backbone interact. energy: 1.797 local terms energy: -219.407482 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -718.309306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.309306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.667854 (E_RNA) where: Base-Base interactions energy: -511.123 where: short stacking energy: -199.918 Base-Backbone interact. energy: 0.133 local terms energy: -207.677730 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -713.173619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.173619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.378530 (E_RNA) where: Base-Base interactions energy: -501.510 where: short stacking energy: -197.273 Base-Backbone interact. energy: -0.333 local terms energy: -211.535842 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -716.986653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.986653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.284976 (E_RNA) where: Base-Base interactions energy: -512.711 where: short stacking energy: -200.829 Base-Backbone interact. energy: -0.285 local terms energy: -204.288447 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -667.319694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.319694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.095933 (E_RNA) where: Base-Base interactions energy: -464.971 where: short stacking energy: -183.976 Base-Backbone interact. energy: -1.386 local terms energy: -201.739113 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -675.216249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.216249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.205341 (E_RNA) where: Base-Base interactions energy: -484.365 where: short stacking energy: -193.241 Base-Backbone interact. energy: -0.205 local terms energy: -191.635340 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -54.599 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -787.999924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.999924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.467130 (E_RNA) where: Base-Base interactions energy: -562.519 where: short stacking energy: -236.477 Base-Backbone interact. energy: -0.013 local terms energy: -225.934379 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -70.437 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -765.323833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.323833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.845019 (E_RNA) where: Base-Base interactions energy: -544.116 where: short stacking energy: -222.322 Base-Backbone interact. energy: -0.221 local terms energy: -221.508494 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -749.686624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.686624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.141718 (E_RNA) where: Base-Base interactions energy: -520.475 where: short stacking energy: -213.746 Base-Backbone interact. energy: -1.227 local terms energy: -228.440066 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -63.694 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -741.335300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.335300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.681065 (E_RNA) where: Base-Base interactions energy: -535.488 where: short stacking energy: -217.863 Base-Backbone interact. energy: -0.469 local terms energy: -205.724138 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -734.637609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.637609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.107814 (E_RNA) where: Base-Base interactions energy: -523.568 where: short stacking energy: -223.779 Base-Backbone interact. energy: -0.121 local terms energy: -211.418662 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -723.884989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.884989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.349335 (E_RNA) where: Base-Base interactions energy: -520.656 where: short stacking energy: -208.762 Base-Backbone interact. energy: -0.142 local terms energy: -203.551111 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -57.323 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -699.678359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.678359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.531254 (E_RNA) where: Base-Base interactions energy: -499.925 where: short stacking energy: -195.788 Base-Backbone interact. energy: -0.477 local terms energy: -200.129720 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -681.235820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.235820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.038467 (E_RNA) where: Base-Base interactions energy: -493.027 where: short stacking energy: -194.598 Base-Backbone interact. energy: -1.011 local terms energy: -188.000793 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -689.135918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.135918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.074230 (E_RNA) where: Base-Base interactions energy: -492.364 where: short stacking energy: -199.564 Base-Backbone interact. energy: -0.876 local terms energy: -196.834463 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -648.824751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.824751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.354042 (E_RNA) where: Base-Base interactions energy: -478.381 where: short stacking energy: -192.185 Base-Backbone interact. energy: -0.622 local terms energy: -170.350859 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -786.072471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.072471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.195658 (E_RNA) where: Base-Base interactions energy: -555.394 where: short stacking energy: -232.815 Base-Backbone interact. energy: -0.220 local terms energy: -230.581564 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -69.770 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -761.931881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.931881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.522455 (E_RNA) where: Base-Base interactions energy: -532.797 where: short stacking energy: -219.893 Base-Backbone interact. energy: -1.283 local terms energy: -228.442178 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -66.502 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -755.028690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.028690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.085678 (E_RNA) where: Base-Base interactions energy: -539.741 where: short stacking energy: -227.642 Base-Backbone interact. energy: -0.053 local terms energy: -215.291877 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -65.929 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -746.002634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.002634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.507912 (E_RNA) where: Base-Base interactions energy: -533.801 where: short stacking energy: -222.408 Base-Backbone interact. energy: -0.343 local terms energy: -212.363840 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -64.284 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -738.424144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.424144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.000220 (E_RNA) where: Base-Base interactions energy: -539.416 where: short stacking energy: -208.233 Base-Backbone interact. energy: -0.009 local terms energy: -199.575228 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -721.534462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.534462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.803931 (E_RNA) where: Base-Base interactions energy: -515.730 where: short stacking energy: -206.253 Base-Backbone interact. energy: -0.696 local terms energy: -205.377814 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -63.854 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -708.796710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.796710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.208286 (E_RNA) where: Base-Base interactions energy: -504.036 where: short stacking energy: -197.419 Base-Backbone interact. energy: -0.437 local terms energy: -204.734711 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -59.116 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -694.604366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.604366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.800085 (E_RNA) where: Base-Base interactions energy: -498.144 where: short stacking energy: -199.114 Base-Backbone interact. energy: -1.113 local terms energy: -195.543753 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -665.604667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.604667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.533515 (E_RNA) where: Base-Base interactions energy: -465.316 where: short stacking energy: -188.657 Base-Backbone interact. energy: -1.441 local terms energy: -199.776902 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -56.282 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -653.246446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.246446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.239567 (E_RNA) where: Base-Base interactions energy: -477.698 where: short stacking energy: -186.707 Base-Backbone interact. energy: -0.293 local terms energy: -176.248544 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -784.237688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.237688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.291553 (E_RNA) where: Base-Base interactions energy: -556.784 where: short stacking energy: -230.176 Base-Backbone interact. energy: -0.165 local terms energy: -227.342780 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -774.899903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.899903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.406412 (E_RNA) where: Base-Base interactions energy: -543.735 where: short stacking energy: -226.014 Base-Backbone interact. energy: -0.532 local terms energy: -231.139788 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -751.318948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.318948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.760250 (E_RNA) where: Base-Base interactions energy: -538.838 where: short stacking energy: -219.702 Base-Backbone interact. energy: -0.925 local terms energy: -211.997339 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -743.264577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.264577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.577001 (E_RNA) where: Base-Base interactions energy: -531.155 where: short stacking energy: -218.513 Base-Backbone interact. energy: -1.078 local terms energy: -211.344153 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -725.198169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.198169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.638777 (E_RNA) where: Base-Base interactions energy: -523.931 where: short stacking energy: -204.618 Base-Backbone interact. energy: -0.301 local terms energy: -201.406462 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -734.677682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.677682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.904471 (E_RNA) where: Base-Base interactions energy: -531.770 where: short stacking energy: -206.870 Base-Backbone interact. energy: -0.178 local terms energy: -202.956394 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -701.627614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.627614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.844156 (E_RNA) where: Base-Base interactions energy: -515.067 where: short stacking energy: -209.696 Base-Backbone interact. energy: -0.336 local terms energy: -186.441107 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -59.589 Dist. restrs. and SS energy: 0.217 (S_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: 450 Temperature: 1.250000 Total energy: -714.499321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.499321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.987124 (E_RNA) where: Base-Base interactions energy: -512.072 where: short stacking energy: -204.100 Base-Backbone interact. energy: -0.945 local terms energy: -201.970834 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -61.700 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -684.208066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.208066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.806957 (E_RNA) where: Base-Base interactions energy: -508.597 where: short stacking energy: -211.506 Base-Backbone interact. energy: 2.629 local terms energy: -178.838548 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -654.746773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.746773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.917326 (E_RNA) where: Base-Base interactions energy: -472.452 where: short stacking energy: -188.258 Base-Backbone interact. energy: -0.272 local terms energy: -182.193021 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.171 (S_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: 451 Temperature: 0.900000 Total energy: -783.693161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.693161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.159570 (E_RNA) where: Base-Base interactions energy: -553.454 where: short stacking energy: -234.075 Base-Backbone interact. energy: -0.003 local terms energy: -230.702289 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -69.361 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -772.466099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.466099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.944322 (E_RNA) where: Base-Base interactions energy: -548.979 where: short stacking energy: -220.935 Base-Backbone interact. energy: 0.275 local terms energy: -224.240293 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -751.143726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.143726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.337703 (E_RNA) where: Base-Base interactions energy: -528.989 where: short stacking energy: -208.761 Base-Backbone interact. energy: -1.762 local terms energy: -220.587229 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -61.403 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -762.170777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.170777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.466598 (E_RNA) where: Base-Base interactions energy: -546.196 where: short stacking energy: -220.483 Base-Backbone interact. energy: -1.565 local terms energy: -214.705436 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -66.924 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -717.812015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.812015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.060614 (E_RNA) where: Base-Base interactions energy: -513.254 where: short stacking energy: -199.784 Base-Backbone interact. energy: -1.090 local terms energy: -203.715954 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -56.484 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -710.328933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.328933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.241116 (E_RNA) where: Base-Base interactions energy: -517.120 where: short stacking energy: -212.536 Base-Backbone interact. energy: -0.933 local terms energy: -193.188926 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -700.182355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.182355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.291766 (E_RNA) where: Base-Base interactions energy: -491.831 where: short stacking energy: -193.236 Base-Backbone interact. energy: -0.166 local terms energy: -209.294496 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -701.580898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.580898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.590862 (E_RNA) where: Base-Base interactions energy: -504.708 where: short stacking energy: -209.686 Base-Backbone interact. energy: -0.582 local terms energy: -197.300436 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -687.339895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.339895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.362729 (E_RNA) where: Base-Base interactions energy: -482.749 where: short stacking energy: -198.785 Base-Backbone interact. energy: -0.224 local terms energy: -205.389728 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -63.431 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -658.644155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.644155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.269591 (E_RNA) where: Base-Base interactions energy: -465.475 where: short stacking energy: -187.641 Base-Backbone interact. energy: 0.206 local terms energy: -194.001022 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -782.968350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.968350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.115567 (E_RNA) where: Base-Base interactions energy: -561.750 where: short stacking energy: -233.560 Base-Backbone interact. energy: -0.269 local terms energy: -221.095687 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -768.525400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.525400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.926782 (E_RNA) where: Base-Base interactions energy: -548.152 where: short stacking energy: -224.276 Base-Backbone interact. energy: -0.119 local terms energy: -220.655962 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -64.456 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -755.796894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.796894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.113414 (E_RNA) where: Base-Base interactions energy: -531.464 where: short stacking energy: -214.738 Base-Backbone interact. energy: -0.194 local terms energy: -224.455371 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -65.502 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -743.737335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.737335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.031645 (E_RNA) where: Base-Base interactions energy: -530.494 where: short stacking energy: -206.262 Base-Backbone interact. energy: -0.803 local terms energy: -212.735271 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -61.326 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -724.920200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.920200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.129459 (E_RNA) where: Base-Base interactions energy: -506.708 where: short stacking energy: -200.704 Base-Backbone interact. energy: -0.734 local terms energy: -217.687610 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -66.654 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -715.589724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.589724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.202697 (E_RNA) where: Base-Base interactions energy: -517.968 where: short stacking energy: -207.347 Base-Backbone interact. energy: -0.990 local terms energy: -197.244137 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -696.438830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.438830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.829971 (E_RNA) where: Base-Base interactions energy: -488.115 where: short stacking energy: -190.725 Base-Backbone interact. energy: 0.827 local terms energy: -209.541548 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -694.262562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.262562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.316741 (E_RNA) where: Base-Base interactions energy: -492.919 where: short stacking energy: -204.615 Base-Backbone interact. energy: 0.977 local terms energy: -203.374455 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -672.128778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.128778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.359274 (E_RNA) where: Base-Base interactions energy: -479.045 where: short stacking energy: -185.746 Base-Backbone interact. energy: -0.767 local terms energy: -192.547108 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -681.520079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.520079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.806303 (E_RNA) where: Base-Base interactions energy: -486.141 where: short stacking energy: -195.714 Base-Backbone interact. energy: -0.130 local terms energy: -195.535579 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -56.402 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -784.647752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.647752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.786913 (E_RNA) where: Base-Base interactions energy: -546.013 where: short stacking energy: -230.142 Base-Backbone interact. energy: -0.071 local terms energy: -238.702865 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 0.139 (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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -779.391723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.391723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.054433 (E_RNA) where: Base-Base interactions energy: -544.385 where: short stacking energy: -224.503 Base-Backbone interact. energy: -0.097 local terms energy: -235.572791 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -66.007 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -751.511748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.511748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.224572 (E_RNA) where: Base-Base interactions energy: -528.025 where: short stacking energy: -208.202 Base-Backbone interact. energy: -0.802 local terms energy: -223.396970 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -57.793 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -745.385892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.385892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.299032 (E_RNA) where: Base-Base interactions energy: -522.994 where: short stacking energy: -220.499 Base-Backbone interact. energy: -0.089 local terms energy: -223.215839 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -731.086411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.086411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.371413 (E_RNA) where: Base-Base interactions energy: -529.513 where: short stacking energy: -220.070 Base-Backbone interact. energy: -0.088 local terms energy: -201.769768 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -712.286459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.286459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.671166 (E_RNA) where: Base-Base interactions energy: -513.023 where: short stacking energy: -202.063 Base-Backbone interact. energy: -0.553 local terms energy: -199.094857 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -703.440633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.440633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.898326 (E_RNA) where: Base-Base interactions energy: -507.918 where: short stacking energy: -205.264 Base-Backbone interact. energy: -0.762 local terms energy: -195.219183 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -699.904996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.904996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.586319 (E_RNA) where: Base-Base interactions energy: -494.358 where: short stacking energy: -197.856 Base-Backbone interact. energy: -0.327 local terms energy: -205.900725 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -62.680 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -682.669759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.669759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.054731 (E_RNA) where: Base-Base interactions energy: -489.745 where: short stacking energy: -191.071 Base-Backbone interact. energy: -0.353 local terms energy: -192.956721 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -655.169760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.169760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.646597 (E_RNA) where: Base-Base interactions energy: -468.904 where: short stacking energy: -175.471 Base-Backbone interact. energy: -0.129 local terms energy: -186.614018 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -788.836197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.836197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.185331 (E_RNA) where: Base-Base interactions energy: -551.724 where: short stacking energy: -228.363 Base-Backbone interact. energy: -0.614 local terms energy: -236.847288 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -69.735 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -784.948674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.948674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.263227 (E_RNA) where: Base-Base interactions energy: -542.520 where: short stacking energy: -234.268 Base-Backbone interact. energy: -0.124 local terms energy: -242.618870 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -761.624479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.624479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.479181 (E_RNA) where: Base-Base interactions energy: -537.758 where: short stacking energy: -231.945 Base-Backbone interact. energy: -0.021 local terms energy: -224.699736 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -66.417 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -756.880651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.880651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.395802 (E_RNA) where: Base-Base interactions energy: -530.505 where: short stacking energy: -224.772 Base-Backbone interact. energy: -2.307 local terms energy: -224.584228 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -62.137 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -732.363101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.363101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.747626 (E_RNA) where: Base-Base interactions energy: -517.957 where: short stacking energy: -216.235 Base-Backbone interact. energy: -1.481 local terms energy: -213.309857 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -725.338359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.338359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.650904 (E_RNA) where: Base-Base interactions energy: -512.624 where: short stacking energy: -207.406 Base-Backbone interact. energy: -0.166 local terms energy: -212.861149 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -692.190212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.190212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.654420 (E_RNA) where: Base-Base interactions energy: -491.517 where: short stacking energy: -202.220 Base-Backbone interact. energy: -1.132 local terms energy: -200.004824 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -57.040 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -685.668503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.668503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.290030 (E_RNA) where: Base-Base interactions energy: -497.754 where: short stacking energy: -200.621 Base-Backbone interact. energy: -0.326 local terms energy: -188.209880 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -55.779 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -681.750991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.750991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.100900 (E_RNA) where: Base-Base interactions energy: -492.597 where: short stacking energy: -199.753 Base-Backbone interact. energy: 0.049 local terms energy: -189.552635 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -668.106044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.106044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.738055 (E_RNA) where: Base-Base interactions energy: -476.835 where: short stacking energy: -199.820 Base-Backbone interact. energy: -0.468 local terms energy: -191.434858 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -787.707779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.707779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.891351 (E_RNA) where: Base-Base interactions energy: -554.965 where: short stacking energy: -236.917 Base-Backbone interact. energy: -1.092 local terms energy: -231.834617 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -70.619 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -778.173230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.173230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.498652 (E_RNA) where: Base-Base interactions energy: -565.408 where: short stacking energy: -220.552 Base-Backbone interact. energy: -0.551 local terms energy: -212.539907 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -762.762284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.762284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.267757 (E_RNA) where: Base-Base interactions energy: -531.858 where: short stacking energy: -230.743 Base-Backbone interact. energy: -0.312 local terms energy: -231.098339 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -69.928 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -745.382619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.382619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.706407 (E_RNA) where: Base-Base interactions energy: -515.721 where: short stacking energy: -217.379 Base-Backbone interact. energy: -0.322 local terms energy: -229.663034 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -69.361 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -725.335195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.335195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.956763 (E_RNA) where: Base-Base interactions energy: -514.147 where: short stacking energy: -200.767 Base-Backbone interact. energy: -0.988 local terms energy: -210.822125 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -699.117415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.117415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.536035 (E_RNA) where: Base-Base interactions energy: -499.363 where: short stacking energy: -199.641 Base-Backbone interact. energy: -0.419 local terms energy: -199.753812 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -703.659839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.659839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.241511 (E_RNA) where: Base-Base interactions energy: -494.858 where: short stacking energy: -192.457 Base-Backbone interact. energy: -0.203 local terms energy: -209.180392 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -695.367497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.367497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.801866 (E_RNA) where: Base-Base interactions energy: -500.240 where: short stacking energy: -198.731 Base-Backbone interact. energy: -0.957 local terms energy: -194.604695 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -687.940258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.940258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.197912 (E_RNA) where: Base-Base interactions energy: -499.446 where: short stacking energy: -194.531 Base-Backbone interact. energy: -0.350 local terms energy: -188.402601 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -674.361904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.361904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.795269 (E_RNA) where: Base-Base interactions energy: -489.152 where: short stacking energy: -194.648 Base-Backbone interact. energy: 1.185 local terms energy: -186.828162 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -787.434572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.434572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.717836 (E_RNA) where: Base-Base interactions energy: -555.987 where: short stacking energy: -227.563 Base-Backbone interact. energy: -1.195 local terms energy: -230.536233 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -792.945494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.945494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.069881 (E_RNA) where: Base-Base interactions energy: -558.444 where: short stacking energy: -235.948 Base-Backbone interact. energy: -0.760 local terms energy: -233.865096 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -753.301475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.301475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.855071 (E_RNA) where: Base-Base interactions energy: -533.450 where: short stacking energy: -215.775 Base-Backbone interact. energy: -0.819 local terms energy: -219.586136 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -66.865 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -732.791534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.791534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.207573 (E_RNA) where: Base-Base interactions energy: -514.565 where: short stacking energy: -210.622 Base-Backbone interact. energy: -1.326 local terms energy: -217.316647 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -57.221 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -722.258201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.258201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.891219 (E_RNA) where: Base-Base interactions energy: -508.200 where: short stacking energy: -204.302 Base-Backbone interact. energy: 0.412 local terms energy: -215.102772 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -62.447 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -726.416793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.416793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.917687 (E_RNA) where: Base-Base interactions energy: -508.814 where: short stacking energy: -215.922 Base-Backbone interact. energy: 0.599 local terms energy: -218.702278 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -696.506398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.506398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.336088 (E_RNA) where: Base-Base interactions energy: -504.923 where: short stacking energy: -195.699 Base-Backbone interact. energy: -1.448 local terms energy: -190.965390 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -684.756547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.756547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.337563 (E_RNA) where: Base-Base interactions energy: -492.259 where: short stacking energy: -194.221 Base-Backbone interact. energy: -0.670 local terms energy: -192.409101 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -682.550986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.550986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.427364 (E_RNA) where: Base-Base interactions energy: -490.638 where: short stacking energy: -195.949 Base-Backbone interact. energy: -0.862 local terms energy: -191.927747 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -59.404 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -668.255264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.255264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.307167 (E_RNA) where: Base-Base interactions energy: -475.744 where: short stacking energy: -191.555 Base-Backbone interact. energy: -0.563 local terms energy: -192.999776 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -53.209 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: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -777.144392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.144392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.346711 (E_RNA) where: Base-Base interactions energy: -565.443 where: short stacking energy: -230.674 Base-Backbone interact. energy: -0.210 local terms energy: -211.693310 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -65.719 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -768.386135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.386135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.500689 (E_RNA) where: Base-Base interactions energy: -547.754 where: short stacking energy: -230.039 Base-Backbone interact. energy: -0.712 local terms energy: -220.034920 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -64.854 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -756.823703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.823703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.637147 (E_RNA) where: Base-Base interactions energy: -535.925 where: short stacking energy: -224.348 Base-Backbone interact. energy: -1.340 local terms energy: -220.372728 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -64.838 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -731.079006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.079006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.277858 (E_RNA) where: Base-Base interactions energy: -512.064 where: short stacking energy: -210.320 Base-Backbone interact. energy: -1.600 local terms energy: -217.613144 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -59.975 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -719.496907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.496907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.950501 (E_RNA) where: Base-Base interactions energy: -507.176 where: short stacking energy: -196.775 Base-Backbone interact. energy: -0.508 local terms energy: -212.266957 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -714.680960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.680960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.554633 (E_RNA) where: Base-Base interactions energy: -509.857 where: short stacking energy: -205.027 Base-Backbone interact. energy: -0.616 local terms energy: -205.081773 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -56.972 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -702.981027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.981027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.518055 (E_RNA) where: Base-Base interactions energy: -517.075 where: short stacking energy: -215.913 Base-Backbone interact. energy: 0.546 local terms energy: -186.989164 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -61.363 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -678.451344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.451344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.008262 (E_RNA) where: Base-Base interactions energy: -489.472 where: short stacking energy: -191.324 Base-Backbone interact. energy: -1.321 local terms energy: -191.215203 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -658.801300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.801300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.629578 (E_RNA) where: Base-Base interactions energy: -471.642 where: short stacking energy: -177.910 Base-Backbone interact. energy: -0.276 local terms energy: -187.711566 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -653.282980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.282980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.239596 (E_RNA) where: Base-Base interactions energy: -470.406 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.855 local terms energy: -182.978111 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -784.858209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.858209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.986164 (E_RNA) where: Base-Base interactions energy: -549.843 where: short stacking energy: -225.794 Base-Backbone interact. energy: -0.370 local terms energy: -234.772615 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: 0.128 (S_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: 458 Temperature: 0.950000 Total energy: -759.427016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.427016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.828238 (E_RNA) where: Base-Base interactions energy: -528.838 where: short stacking energy: -219.527 Base-Backbone interact. energy: -0.349 local terms energy: -230.641313 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -69.853 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -764.355114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.355114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.591545 (E_RNA) where: Base-Base interactions energy: -548.007 where: short stacking energy: -220.915 Base-Backbone interact. energy: -1.049 local terms energy: -215.534604 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -747.550622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.550622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.960241 (E_RNA) where: Base-Base interactions energy: -526.235 where: short stacking energy: -204.588 Base-Backbone interact. energy: -0.821 local terms energy: -220.904639 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -62.479 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -735.210908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.210908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.741467 (E_RNA) where: Base-Base interactions energy: -523.842 where: short stacking energy: -217.654 Base-Backbone interact. energy: -0.681 local terms energy: -211.217845 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -710.298826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.298826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.740723 (E_RNA) where: Base-Base interactions energy: -518.383 where: short stacking energy: -195.882 Base-Backbone interact. energy: -0.809 local terms energy: -191.548950 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -716.270010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.270010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.129185 (E_RNA) where: Base-Base interactions energy: -499.896 where: short stacking energy: -203.923 Base-Backbone interact. energy: -0.847 local terms energy: -216.385898 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -59.440 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -694.495536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.495536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.811238 (E_RNA) where: Base-Base interactions energy: -488.738 where: short stacking energy: -198.410 Base-Backbone interact. energy: -0.296 local terms energy: -205.776739 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -54.547 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -675.855992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.855992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.493946 (E_RNA) where: Base-Base interactions energy: -503.597 where: short stacking energy: -193.591 Base-Backbone interact. energy: -1.197 local terms energy: -171.699463 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -642.509589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.509589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.888559 (E_RNA) where: Base-Base interactions energy: -470.324 where: short stacking energy: -185.162 Base-Backbone interact. energy: -0.098 local terms energy: -176.467302 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -794.323811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.323811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.632511 (E_RNA) where: Base-Base interactions energy: -555.032 where: short stacking energy: -230.031 Base-Backbone interact. energy: -0.260 local terms energy: -239.339806 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -66.278 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -773.956563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.956563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.553934 (E_RNA) where: Base-Base interactions energy: -549.835 where: short stacking energy: -220.210 Base-Backbone interact. energy: 0.329 local terms energy: -225.047941 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -66.182 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: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -744.993582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.993582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.548467 (E_RNA) where: Base-Base interactions energy: -525.907 where: short stacking energy: -217.688 Base-Backbone interact. energy: -0.326 local terms energy: -219.316214 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -60.352 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -754.073432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.073432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.407813 (E_RNA) where: Base-Base interactions energy: -543.706 where: short stacking energy: -221.298 Base-Backbone interact. energy: -0.304 local terms energy: -210.397613 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -732.591816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.591816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.855928 (E_RNA) where: Base-Base interactions energy: -531.915 where: short stacking energy: -220.510 Base-Backbone interact. energy: -1.179 local terms energy: -199.761718 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -706.140395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.140395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.735893 (E_RNA) where: Base-Base interactions energy: -494.834 where: short stacking energy: -208.328 Base-Backbone interact. energy: -0.527 local terms energy: -211.374940 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -709.826205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.826205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.271168 (E_RNA) where: Base-Base interactions energy: -500.291 where: short stacking energy: -215.218 Base-Backbone interact. energy: -0.086 local terms energy: -209.894568 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -685.740061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.740061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.404263 (E_RNA) where: Base-Base interactions energy: -486.758 where: short stacking energy: -192.360 Base-Backbone interact. energy: -0.608 local terms energy: -199.038368 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -63.315 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -668.942661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.942661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.712529 (E_RNA) where: Base-Base interactions energy: -483.483 where: short stacking energy: -184.921 Base-Backbone interact. energy: -0.299 local terms energy: -185.929784 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -662.996460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.996460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.279011 (E_RNA) where: Base-Base interactions energy: -476.757 where: short stacking energy: -184.043 Base-Backbone interact. energy: -0.637 local terms energy: -186.885521 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -55.558 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: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -778.635122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.635122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.849852 (E_RNA) where: Base-Base interactions energy: -554.840 where: short stacking energy: -226.181 Base-Backbone interact. energy: -1.204 local terms energy: -222.806436 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -67.810 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -781.092003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.092003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.299041 (E_RNA) where: Base-Base interactions energy: -546.921 where: short stacking energy: -226.225 Base-Backbone interact. energy: -1.112 local terms energy: -233.266099 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -65.764 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -742.504159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.504159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.618363 (E_RNA) where: Base-Base interactions energy: -525.923 where: short stacking energy: -214.981 Base-Backbone interact. energy: 0.018 local terms energy: -216.712668 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -63.623 Dist. restrs. and SS energy: 0.114 (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: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -735.153917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.153917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.578795 (E_RNA) where: Base-Base interactions energy: -519.749 where: short stacking energy: -209.781 Base-Backbone interact. energy: -0.101 local terms energy: -215.728381 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -724.034791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.034791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.572277 (E_RNA) where: Base-Base interactions energy: -516.331 where: short stacking energy: -213.486 Base-Backbone interact. energy: -0.050 local terms energy: -208.191323 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -64.346 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -709.416048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.416048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.833138 (E_RNA) where: Base-Base interactions energy: -508.316 where: short stacking energy: -203.537 Base-Backbone interact. energy: -0.066 local terms energy: -201.451162 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -711.890865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.890865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.734550 (E_RNA) where: Base-Base interactions energy: -502.438 where: short stacking energy: -205.229 Base-Backbone interact. energy: -0.045 local terms energy: -210.251253 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -691.431607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.431607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.229915 (E_RNA) where: Base-Base interactions energy: -494.458 where: short stacking energy: -202.156 Base-Backbone interact. energy: -0.234 local terms energy: -197.537314 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -61.100 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: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -672.443751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.443751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.618362 (E_RNA) where: Base-Base interactions energy: -477.116 where: short stacking energy: -192.535 Base-Backbone interact. energy: 1.107 local terms energy: -197.609471 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -54.218 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -665.820350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.820350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.617878 (E_RNA) where: Base-Base interactions energy: -482.737 where: short stacking energy: -193.595 Base-Backbone interact. energy: -0.828 local terms energy: -183.052654 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -60.735 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -780.209863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.209863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.968110 (E_RNA) where: Base-Base interactions energy: -552.511 where: short stacking energy: -216.629 Base-Backbone interact. energy: -0.773 local terms energy: -227.683845 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -770.199459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.199459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.646840 (E_RNA) where: Base-Base interactions energy: -544.330 where: short stacking energy: -220.081 Base-Backbone interact. energy: 0.052 local terms energy: -226.368765 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -62.390 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -737.287395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.287395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.632984 (E_RNA) where: Base-Base interactions energy: -537.268 where: short stacking energy: -223.810 Base-Backbone interact. energy: -0.689 local terms energy: -199.676311 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -732.879446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.879446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.938890 (E_RNA) where: Base-Base interactions energy: -514.449 where: short stacking energy: -215.385 Base-Backbone interact. energy: -0.649 local terms energy: -218.840548 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -60.601 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -741.565532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.565532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.413645 (E_RNA) where: Base-Base interactions energy: -523.784 where: short stacking energy: -216.475 Base-Backbone interact. energy: -0.099 local terms energy: -218.531178 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -715.575369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.575369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.026453 (E_RNA) where: Base-Base interactions energy: -502.198 where: short stacking energy: -199.670 Base-Backbone interact. energy: -0.122 local terms energy: -213.706443 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -695.583123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.583123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.079541 (E_RNA) where: Base-Base interactions energy: -481.715 where: short stacking energy: -195.795 Base-Backbone interact. energy: -0.135 local terms energy: -214.229352 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -683.620970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.620970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.606870 (E_RNA) where: Base-Base interactions energy: -496.207 where: short stacking energy: -199.272 Base-Backbone interact. energy: -1.760 local terms energy: -186.639364 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -679.608522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.608522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.020027 (E_RNA) where: Base-Base interactions energy: -487.421 where: short stacking energy: -188.810 Base-Backbone interact. energy: -0.054 local terms energy: -192.545465 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -678.201805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.201805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.942741 (E_RNA) where: Base-Base interactions energy: -487.737 where: short stacking energy: -185.884 Base-Backbone interact. energy: 0.163 local terms energy: -191.368920 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -781.418667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.418667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.546120 (E_RNA) where: Base-Base interactions energy: -551.440 where: short stacking energy: -223.104 Base-Backbone interact. energy: -0.247 local terms energy: -229.858784 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -61.554 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -767.920323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.920323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.219493 (E_RNA) where: Base-Base interactions energy: -530.660 where: short stacking energy: -221.681 Base-Backbone interact. energy: -0.165 local terms energy: -237.394073 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -753.334597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.334597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.682813 (E_RNA) where: Base-Base interactions energy: -539.058 where: short stacking energy: -229.388 Base-Backbone interact. energy: -0.098 local terms energy: -214.526973 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -749.975221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.975221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.172926 (E_RNA) where: Base-Base interactions energy: -536.259 where: short stacking energy: -221.983 Base-Backbone interact. energy: -1.292 local terms energy: -212.621855 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -65.052 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -748.996773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.996773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.796100 (E_RNA) where: Base-Base interactions energy: -529.572 where: short stacking energy: -210.874 Base-Backbone interact. energy: -0.095 local terms energy: -220.129318 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -697.511278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.511278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.937882 (E_RNA) where: Base-Base interactions energy: -496.457 where: short stacking energy: -195.332 Base-Backbone interact. energy: -0.549 local terms energy: -200.932687 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -704.115051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.115051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.643842 (E_RNA) where: Base-Base interactions energy: -490.252 where: short stacking energy: -205.247 Base-Backbone interact. energy: -0.270 local terms energy: -214.121901 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -692.499233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.499233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.511552 (E_RNA) where: Base-Base interactions energy: -485.624 where: short stacking energy: -197.847 Base-Backbone interact. energy: 2.613 local terms energy: -210.500895 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -680.547730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.547730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.163231 (E_RNA) where: Base-Base interactions energy: -493.602 where: short stacking energy: -194.275 Base-Backbone interact. energy: -0.270 local terms energy: -187.291452 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -57.062 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -667.716116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.716116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.542835 (E_RNA) where: Base-Base interactions energy: -484.772 where: short stacking energy: -197.119 Base-Backbone interact. energy: -0.175 local terms energy: -183.595409 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -785.154899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.154899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.430138 (E_RNA) where: Base-Base interactions energy: -544.078 where: short stacking energy: -232.211 Base-Backbone interact. energy: -1.313 local terms energy: -240.039116 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -72.627 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -767.286244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.286244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.891060 (E_RNA) where: Base-Base interactions energy: -542.441 where: short stacking energy: -221.164 Base-Backbone interact. energy: -0.591 local terms energy: -224.859110 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -754.387665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.387665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.992053 (E_RNA) where: Base-Base interactions energy: -542.671 where: short stacking energy: -222.144 Base-Backbone interact. energy: 1.502 local terms energy: -213.823790 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -747.524848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.524848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.987095 (E_RNA) where: Base-Base interactions energy: -531.052 where: short stacking energy: -223.992 Base-Backbone interact. energy: -0.572 local terms energy: -216.362371 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -726.120992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.120992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.775497 (E_RNA) where: Base-Base interactions energy: -514.475 where: short stacking energy: -209.674 Base-Backbone interact. energy: -0.015 local terms energy: -212.286142 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -720.751944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.751944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.015724 (E_RNA) where: Base-Base interactions energy: -509.372 where: short stacking energy: -206.105 Base-Backbone interact. energy: -0.596 local terms energy: -211.047657 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -65.130 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -688.395432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.395432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.254468 (E_RNA) where: Base-Base interactions energy: -486.613 where: short stacking energy: -189.309 Base-Backbone interact. energy: 0.081 local terms energy: -202.722318 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -56.195 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: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -689.311258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.311258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.012278 (E_RNA) where: Base-Base interactions energy: -496.512 where: short stacking energy: -201.110 Base-Backbone interact. energy: -0.045 local terms energy: -193.455923 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -58.985 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -667.637097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.637097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.440085 (E_RNA) where: Base-Base interactions energy: -474.869 where: short stacking energy: -184.102 Base-Backbone interact. energy: -1.543 local terms energy: -192.028568 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -649.283645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.283645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.685329 (E_RNA) where: Base-Base interactions energy: -470.154 where: short stacking energy: -187.120 Base-Backbone interact. energy: 0.102 local terms energy: -179.632487 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -53.743 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -787.846816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.846816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.250275 (E_RNA) where: Base-Base interactions energy: -550.814 where: short stacking energy: -233.360 Base-Backbone interact. energy: -0.448 local terms energy: -236.988247 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -64.836 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -753.875099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.875099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.340609 (E_RNA) where: Base-Base interactions energy: -537.060 where: short stacking energy: -213.769 Base-Backbone interact. energy: -0.370 local terms energy: -216.910890 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -61.812 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -765.625608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.625608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.113985 (E_RNA) where: Base-Base interactions energy: -526.691 where: short stacking energy: -217.756 Base-Backbone interact. energy: -0.053 local terms energy: -239.369786 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -73.294 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -752.691648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.691648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.878086 (E_RNA) where: Base-Base interactions energy: -544.186 where: short stacking energy: -223.286 Base-Backbone interact. energy: -1.569 local terms energy: -207.123059 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -62.456 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -715.967123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.967123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.571122 (E_RNA) where: Base-Base interactions energy: -501.185 where: short stacking energy: -203.521 Base-Backbone interact. energy: -0.551 local terms energy: -214.834882 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -61.424 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -714.480809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.480809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.995808 (E_RNA) where: Base-Base interactions energy: -505.194 where: short stacking energy: -201.808 Base-Backbone interact. energy: -0.814 local terms energy: -208.988063 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -689.988419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.988419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.435757 (E_RNA) where: Base-Base interactions energy: -484.336 where: short stacking energy: -185.635 Base-Backbone interact. energy: -1.100 local terms energy: -204.999931 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -54.335 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -684.933516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.933516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.105083 (E_RNA) where: Base-Base interactions energy: -496.278 where: short stacking energy: -207.895 Base-Backbone interact. energy: 0.170 local terms energy: -192.997161 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -63.346 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -677.234776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.234776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.393890 (E_RNA) where: Base-Base interactions energy: -480.584 where: short stacking energy: -185.802 Base-Backbone interact. energy: 2.960 local terms energy: -199.769713 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -653.706819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.706819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.881355 (E_RNA) where: Base-Base interactions energy: -460.899 where: short stacking energy: -181.561 Base-Backbone interact. energy: -0.198 local terms energy: -193.784277 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -781.989765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.989765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.271345 (E_RNA) where: Base-Base interactions energy: -556.103 where: short stacking energy: -226.768 Base-Backbone interact. energy: -0.183 local terms energy: -225.985567 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -770.647303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.647303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.050855 (E_RNA) where: Base-Base interactions energy: -555.556 where: short stacking energy: -232.079 Base-Backbone interact. energy: 2.127 local terms energy: -217.621875 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -67.746 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -764.381836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.381836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.850387 (E_RNA) where: Base-Base interactions energy: -541.353 where: short stacking energy: -226.694 Base-Backbone interact. energy: -1.740 local terms energy: -221.757446 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -67.950 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -753.916623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.916623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.266854 (E_RNA) where: Base-Base interactions energy: -531.242 where: short stacking energy: -223.015 Base-Backbone interact. energy: -0.868 local terms energy: -222.157376 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -70.435 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -736.454138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.454138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.933368 (E_RNA) where: Base-Base interactions energy: -527.979 where: short stacking energy: -213.497 Base-Backbone interact. energy: -0.926 local terms energy: -208.028677 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -720.017428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.017428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.542696 (E_RNA) where: Base-Base interactions energy: -497.731 where: short stacking energy: -193.056 Base-Backbone interact. energy: -0.709 local terms energy: -222.102651 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -63.142 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -687.040985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.040985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.708054 (E_RNA) where: Base-Base interactions energy: -488.800 where: short stacking energy: -197.858 Base-Backbone interact. energy: 0.246 local terms energy: -199.153620 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -60.181 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -681.795648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.795648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.262739 (E_RNA) where: Base-Base interactions energy: -490.617 where: short stacking energy: -191.484 Base-Backbone interact. energy: -1.674 local terms energy: -189.970894 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -668.042727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.042727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.673397 (E_RNA) where: Base-Base interactions energy: -488.064 where: short stacking energy: -197.256 Base-Backbone interact. energy: 0.228 local terms energy: -180.837335 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -55.696 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -659.645110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.645110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.126227 (E_RNA) where: Base-Base interactions energy: -478.526 where: short stacking energy: -182.368 Base-Backbone interact. energy: -0.125 local terms energy: -181.474839 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -51.551 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: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -798.168497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.168497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.414176 (E_RNA) where: Base-Base interactions energy: -561.310 where: short stacking energy: -243.294 Base-Backbone interact. energy: -0.160 local terms energy: -236.943443 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -70.562 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -774.991146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.991146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.022621 (E_RNA) where: Base-Base interactions energy: -542.181 where: short stacking energy: -224.243 Base-Backbone interact. energy: -0.004 local terms energy: -233.837547 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -68.366 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -763.509075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.509075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.762496 (E_RNA) where: Base-Base interactions energy: -535.232 where: short stacking energy: -213.291 Base-Backbone interact. energy: -0.035 local terms energy: -228.495431 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -65.774 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -750.714421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.714421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.180308 (E_RNA) where: Base-Base interactions energy: -527.086 where: short stacking energy: -217.348 Base-Backbone interact. energy: -0.557 local terms energy: -223.537333 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -60.450 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -720.417298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.417298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.931260 (E_RNA) where: Base-Base interactions energy: -507.217 where: short stacking energy: -200.370 Base-Backbone interact. energy: -1.020 local terms energy: -212.694528 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -60.328 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -713.191389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.191389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.968466 (E_RNA) where: Base-Base interactions energy: -502.509 where: short stacking energy: -195.170 Base-Backbone interact. energy: 0.421 local terms energy: -211.880959 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -677.644791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.644791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.172749 (E_RNA) where: Base-Base interactions energy: -475.598 where: short stacking energy: -190.900 Base-Backbone interact. energy: -0.341 local terms energy: -203.234014 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -678.264102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.264102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.975593 (E_RNA) where: Base-Base interactions energy: -491.156 where: short stacking energy: -186.873 Base-Backbone interact. energy: -1.268 local terms energy: -186.550935 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -688.655617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.655617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.148808 (E_RNA) where: Base-Base interactions energy: -488.743 where: short stacking energy: -198.274 Base-Backbone interact. energy: 0.627 local terms energy: -201.032108 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -61.363 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -667.795188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.795188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.069454 (E_RNA) where: Base-Base interactions energy: -476.033 where: short stacking energy: -180.954 Base-Backbone interact. energy: 0.097 local terms energy: -192.133546 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -790.995271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.995271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.127054 (E_RNA) where: Base-Base interactions energy: -557.876 where: short stacking energy: -228.810 Base-Backbone interact. energy: -0.803 local terms energy: -232.447877 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -766.782030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.782030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.046425 (E_RNA) where: Base-Base interactions energy: -549.022 where: short stacking energy: -215.282 Base-Backbone interact. energy: -0.150 local terms energy: -217.874158 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -755.921135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.921135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.046190 (E_RNA) where: Base-Base interactions energy: -531.979 where: short stacking energy: -219.443 Base-Backbone interact. energy: -0.127 local terms energy: -223.940169 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -64.336 Dist. restrs. and SS energy: 0.125 (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: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -760.751624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.751624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.069812 (E_RNA) where: Base-Base interactions energy: -530.931 where: short stacking energy: -221.263 Base-Backbone interact. energy: -0.311 local terms energy: -229.827606 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -71.859 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -737.822753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.822753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.142992 (E_RNA) where: Base-Base interactions energy: -524.588 where: short stacking energy: -203.465 Base-Backbone interact. energy: -0.942 local terms energy: -212.613494 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -63.101 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -724.253861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.253861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.951258 (E_RNA) where: Base-Base interactions energy: -514.796 where: short stacking energy: -212.066 Base-Backbone interact. energy: -0.539 local terms energy: -209.615506 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -57.862 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -689.495621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.495621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.271237 (E_RNA) where: Base-Base interactions energy: -487.530 where: short stacking energy: -193.283 Base-Backbone interact. energy: -0.184 local terms energy: -202.557275 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -682.683493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.683493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.454000 (E_RNA) where: Base-Base interactions energy: -483.960 where: short stacking energy: -189.719 Base-Backbone interact. energy: -0.868 local terms energy: -198.626147 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -695.587059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.587059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.945561 (E_RNA) where: Base-Base interactions energy: -484.406 where: short stacking energy: -198.712 Base-Backbone interact. energy: -0.213 local terms energy: -212.327245 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -58.770 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: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -660.471471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.471471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.810431 (E_RNA) where: Base-Base interactions energy: -479.586 where: short stacking energy: -192.647 Base-Backbone interact. energy: -0.775 local terms energy: -180.449620 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -794.434523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.434523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.598094 (E_RNA) where: Base-Base interactions energy: -561.167 where: short stacking energy: -239.148 Base-Backbone interact. energy: -0.008 local terms energy: -233.423442 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -72.762 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -773.203824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.203824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.443781 (E_RNA) where: Base-Base interactions energy: -547.357 where: short stacking energy: -227.545 Base-Backbone interact. energy: -0.048 local terms energy: -226.038552 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -752.506322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.506322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.021581 (E_RNA) where: Base-Base interactions energy: -533.868 where: short stacking energy: -218.842 Base-Backbone interact. energy: -0.135 local terms energy: -219.018423 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -65.301 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -752.593105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.593105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.782110 (E_RNA) where: Base-Base interactions energy: -528.630 where: short stacking energy: -215.689 Base-Backbone interact. energy: -0.461 local terms energy: -223.690954 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -67.229 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -746.140878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.140878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.693221 (E_RNA) where: Base-Base interactions energy: -538.488 where: short stacking energy: -215.623 Base-Backbone interact. energy: -1.310 local terms energy: -206.894647 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -61.074 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -705.846624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.846624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.174798 (E_RNA) where: Base-Base interactions energy: -516.007 where: short stacking energy: -211.445 Base-Backbone interact. energy: -0.384 local terms energy: -189.783625 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -702.665976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.665976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.162845 (E_RNA) where: Base-Base interactions energy: -525.806 where: short stacking energy: -214.256 Base-Backbone interact. energy: -0.671 local terms energy: -176.686100 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -62.449 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -686.054411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.054411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.143362 (E_RNA) where: Base-Base interactions energy: -487.027 where: short stacking energy: -184.172 Base-Backbone interact. energy: -0.174 local terms energy: -198.942144 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -56.733 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -679.311802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.311802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.362005 (E_RNA) where: Base-Base interactions energy: -494.058 where: short stacking energy: -197.054 Base-Backbone interact. energy: 1.785 local terms energy: -188.089156 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -668.283933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.283933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.862718 (E_RNA) where: Base-Base interactions energy: -482.108 where: short stacking energy: -183.544 Base-Backbone interact. energy: -0.762 local terms energy: -185.992667 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -792.341902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.341902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.622051 (E_RNA) where: Base-Base interactions energy: -560.949 where: short stacking energy: -246.281 Base-Backbone interact. energy: -0.635 local terms energy: -231.038597 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -770.368000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.368000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.871791 (E_RNA) where: Base-Base interactions energy: -542.697 where: short stacking energy: -236.263 Base-Backbone interact. energy: -0.062 local terms energy: -228.111996 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -67.400 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -761.278662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.278662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.699039 (E_RNA) where: Base-Base interactions energy: -550.710 where: short stacking energy: -223.034 Base-Backbone interact. energy: -0.403 local terms energy: -210.585845 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -744.622677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.622677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.963212 (E_RNA) where: Base-Base interactions energy: -527.527 where: short stacking energy: -214.868 Base-Backbone interact. energy: 0.290 local terms energy: -217.725552 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -68.083 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -732.769787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.769787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.365120 (E_RNA) where: Base-Base interactions energy: -521.774 where: short stacking energy: -218.453 Base-Backbone interact. energy: -0.337 local terms energy: -211.254918 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -68.057 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -700.162731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.162731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.877995 (E_RNA) where: Base-Base interactions energy: -501.756 where: short stacking energy: -199.274 Base-Backbone interact. energy: -0.325 local terms energy: -198.796509 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -697.061460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.061460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.857795 (E_RNA) where: Base-Base interactions energy: -488.754 where: short stacking energy: -188.349 Base-Backbone interact. energy: -0.146 local terms energy: -208.957446 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -686.974171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.974171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.783376 (E_RNA) where: Base-Base interactions energy: -489.145 where: short stacking energy: -201.051 Base-Backbone interact. energy: -0.363 local terms energy: -198.275684 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -54.521 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -680.465314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.465314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.578697 (E_RNA) where: Base-Base interactions energy: -463.658 where: short stacking energy: -191.939 Base-Backbone interact. energy: -1.976 local terms energy: -215.945454 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -65.176 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -655.102727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.102727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.751436 (E_RNA) where: Base-Base interactions energy: -485.972 where: short stacking energy: -187.825 Base-Backbone interact. energy: -0.254 local terms energy: -169.525423 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -796.224812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.224812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.487702 (E_RNA) where: Base-Base interactions energy: -564.683 where: short stacking energy: -234.648 Base-Backbone interact. energy: -0.477 local terms energy: -231.327158 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -768.599717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.599717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.035548 (E_RNA) where: Base-Base interactions energy: -545.239 where: short stacking energy: -229.078 Base-Backbone interact. energy: -0.046 local terms energy: -223.750114 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -69.946 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -739.589117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.589117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.139455 (E_RNA) where: Base-Base interactions energy: -522.848 where: short stacking energy: -225.396 Base-Backbone interact. energy: -1.657 local terms energy: -215.634350 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -737.855625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.855625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.348648 (E_RNA) where: Base-Base interactions energy: -518.580 where: short stacking energy: -203.193 Base-Backbone interact. energy: -0.124 local terms energy: -219.643918 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -58.411 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -716.570190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.570190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.043742 (E_RNA) where: Base-Base interactions energy: -511.475 where: short stacking energy: -198.752 Base-Backbone interact. energy: -0.747 local terms energy: -204.821693 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -58.927 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -708.290650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.290650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.107061 (E_RNA) where: Base-Base interactions energy: -492.088 where: short stacking energy: -199.924 Base-Backbone interact. energy: -0.749 local terms energy: -216.270044 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -63.043 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -699.197885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.197885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.746091 (E_RNA) where: Base-Base interactions energy: -495.948 where: short stacking energy: -199.095 Base-Backbone interact. energy: 0.303 local terms energy: -204.100662 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -61.524 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -672.914120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.914120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.292752 (E_RNA) where: Base-Base interactions energy: -490.693 where: short stacking energy: -190.360 Base-Backbone interact. energy: -0.179 local terms energy: -182.421057 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -670.808087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.808087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.173763 (E_RNA) where: Base-Base interactions energy: -489.433 where: short stacking energy: -187.783 Base-Backbone interact. energy: -0.461 local terms energy: -181.280159 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -653.630106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.630106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.927144 (E_RNA) where: Base-Base interactions energy: -464.067 where: short stacking energy: -186.188 Base-Backbone interact. energy: 0.712 local terms energy: -191.572031 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -784.599579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.599579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.745339 (E_RNA) where: Base-Base interactions energy: -551.369 where: short stacking energy: -244.110 Base-Backbone interact. energy: -1.084 local terms energy: -232.292626 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -73.117 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -777.302358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.302358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.584688 (E_RNA) where: Base-Base interactions energy: -548.042 where: short stacking energy: -227.333 Base-Backbone interact. energy: -0.139 local terms energy: -229.403287 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -749.891710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.891710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.511605 (E_RNA) where: Base-Base interactions energy: -536.850 where: short stacking energy: -225.528 Base-Backbone interact. energy: -0.133 local terms energy: -213.528098 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -67.731 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -752.164289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.164289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.662226 (E_RNA) where: Base-Base interactions energy: -542.356 where: short stacking energy: -224.105 Base-Backbone interact. energy: -0.246 local terms energy: -210.059724 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -718.159005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.159005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.459275 (E_RNA) where: Base-Base interactions energy: -507.934 where: short stacking energy: -204.519 Base-Backbone interact. energy: 0.813 local terms energy: -211.338097 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -713.819102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.819102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.208968 (E_RNA) where: Base-Base interactions energy: -518.639 where: short stacking energy: -211.079 Base-Backbone interact. energy: -0.672 local terms energy: -194.898690 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -691.770261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.770261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.106663 (E_RNA) where: Base-Base interactions energy: -489.831 where: short stacking energy: -190.991 Base-Backbone interact. energy: 0.216 local terms energy: -202.491287 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -671.673515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.673515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.204610 (E_RNA) where: Base-Base interactions energy: -491.863 where: short stacking energy: -194.783 Base-Backbone interact. energy: -0.554 local terms energy: -179.787752 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -669.248825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.248825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.578931 (E_RNA) where: Base-Base interactions energy: -471.541 where: short stacking energy: -183.269 Base-Backbone interact. energy: 0.684 local terms energy: -198.722156 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -56.319 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -661.598400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.598400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.510043 (E_RNA) where: Base-Base interactions energy: -473.640 where: short stacking energy: -184.907 Base-Backbone interact. energy: -0.587 local terms energy: -188.283090 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -776.785535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.785535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.193107 (E_RNA) where: Base-Base interactions energy: -541.810 where: short stacking energy: -233.780 Base-Backbone interact. energy: -0.512 local terms energy: -234.871067 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -69.037 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -761.774810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.774810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.021468 (E_RNA) where: Base-Base interactions energy: -537.449 where: short stacking energy: -226.782 Base-Backbone interact. energy: -0.213 local terms energy: -224.359847 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -755.332205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.332205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.060341 (E_RNA) where: Base-Base interactions energy: -534.134 where: short stacking energy: -218.568 Base-Backbone interact. energy: -0.557 local terms energy: -221.369961 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -57.332 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -743.054581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.054581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.580368 (E_RNA) where: Base-Base interactions energy: -533.719 where: short stacking energy: -224.704 Base-Backbone interact. energy: 1.071 local terms energy: -210.931459 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -67.675 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -753.747678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.747678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.045334 (E_RNA) where: Base-Base interactions energy: -526.008 where: short stacking energy: -218.131 Base-Backbone interact. energy: -0.092 local terms energy: -227.945860 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -66.952 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -705.561302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.561302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.289068 (E_RNA) where: Base-Base interactions energy: -512.519 where: short stacking energy: -204.096 Base-Backbone interact. energy: 1.964 local terms energy: -195.734250 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -697.308729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.308729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.712143 (E_RNA) where: Base-Base interactions energy: -500.045 where: short stacking energy: -193.480 Base-Backbone interact. energy: 1.832 local terms energy: -200.499146 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -685.875233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.875233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.145125 (E_RNA) where: Base-Base interactions energy: -487.115 where: short stacking energy: -195.301 Base-Backbone interact. energy: 0.833 local terms energy: -199.863056 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -654.910989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.910989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.423909 (E_RNA) where: Base-Base interactions energy: -480.618 where: short stacking energy: -189.252 Base-Backbone interact. energy: -0.356 local terms energy: -175.449943 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -49.162 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: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -684.320797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.320797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.035864 (E_RNA) where: Base-Base interactions energy: -498.122 where: short stacking energy: -203.640 Base-Backbone interact. energy: 0.388 local terms energy: -187.301099 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -61.350 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -778.627934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.627934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.824907 (E_RNA) where: Base-Base interactions energy: -543.872 where: short stacking energy: -224.051 Base-Backbone interact. energy: -0.183 local terms energy: -234.769288 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -66.205 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -769.309816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.309816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.520754 (E_RNA) where: Base-Base interactions energy: -551.199 where: short stacking energy: -216.338 Base-Backbone interact. energy: -2.195 local terms energy: -216.125819 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -61.383 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -763.175134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.175134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.609352 (E_RNA) where: Base-Base interactions energy: -538.094 where: short stacking energy: -220.875 Base-Backbone interact. energy: -1.060 local terms energy: -224.456066 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -763.140265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.140265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.398588 (E_RNA) where: Base-Base interactions energy: -534.479 where: short stacking energy: -227.694 Base-Backbone interact. energy: -0.769 local terms energy: -228.150932 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -68.409 Dist. restrs. and SS energy: 0.258 (S_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: 473 Temperature: 1.100000 Total energy: -726.406933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.406933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.996939 (E_RNA) where: Base-Base interactions energy: -520.149 where: short stacking energy: -211.941 Base-Backbone interact. energy: -1.179 local terms energy: -205.668964 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -687.435291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.435291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.083023 (E_RNA) where: Base-Base interactions energy: -502.190 where: short stacking energy: -205.011 Base-Backbone interact. energy: -1.077 local terms energy: -184.815978 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -698.428892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.428892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.646531 (E_RNA) where: Base-Base interactions energy: -507.707 where: short stacking energy: -206.202 Base-Backbone interact. energy: -1.256 local terms energy: -190.683664 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -57.667 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: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -693.947568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.947568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.777940 (E_RNA) where: Base-Base interactions energy: -481.586 where: short stacking energy: -181.861 Base-Backbone interact. energy: -0.983 local terms energy: -212.208829 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -55.452 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -663.420083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.420083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.665845 (E_RNA) where: Base-Base interactions energy: -462.366 where: short stacking energy: -177.993 Base-Backbone interact. energy: -0.498 local terms energy: -200.801390 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -674.763076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.763076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.343011 (E_RNA) where: Base-Base interactions energy: -496.660 where: short stacking energy: -201.760 Base-Backbone interact. energy: -0.335 local terms energy: -178.347178 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -784.805628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.805628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.141003 (E_RNA) where: Base-Base interactions energy: -549.767 where: short stacking energy: -232.684 Base-Backbone interact. energy: -1.449 local terms energy: -233.924980 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -69.382 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -785.961506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.961506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.418851 (E_RNA) where: Base-Base interactions energy: -544.018 where: short stacking energy: -236.036 Base-Backbone interact. energy: -1.013 local terms energy: -241.388125 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -70.322 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -770.266007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.266007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.691732 (E_RNA) where: Base-Base interactions energy: -542.623 where: short stacking energy: -230.957 Base-Backbone interact. energy: -0.622 local terms energy: -227.446970 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -750.021819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.021819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.461696 (E_RNA) where: Base-Base interactions energy: -535.866 where: short stacking energy: -212.978 Base-Backbone interact. energy: -0.750 local terms energy: -213.845993 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -723.865747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.865747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.177761 (E_RNA) where: Base-Base interactions energy: -515.120 where: short stacking energy: -210.780 Base-Backbone interact. energy: -0.454 local terms energy: -208.603781 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -703.976121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.976121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.491412 (E_RNA) where: Base-Base interactions energy: -503.162 where: short stacking energy: -198.945 Base-Backbone interact. energy: 0.519 local terms energy: -201.848873 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -59.723 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -685.581708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.581708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.774512 (E_RNA) where: Base-Base interactions energy: -477.508 where: short stacking energy: -183.913 Base-Backbone interact. energy: -1.009 local terms energy: -207.257505 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -685.665665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.665665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.508813 (E_RNA) where: Base-Base interactions energy: -489.439 where: short stacking energy: -195.390 Base-Backbone interact. energy: -0.273 local terms energy: -196.797073 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -678.462331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.462331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.167852 (E_RNA) where: Base-Base interactions energy: -497.267 where: short stacking energy: -199.275 Base-Backbone interact. energy: -0.388 local terms energy: -181.513409 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -671.452963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.452963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.637732 (E_RNA) where: Base-Base interactions energy: -483.154 where: short stacking energy: -194.832 Base-Backbone interact. energy: -0.927 local terms energy: -187.556637 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -782.832944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.832944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.349535 (E_RNA) where: Base-Base interactions energy: -559.271 where: short stacking energy: -227.943 Base-Backbone interact. energy: 0.444 local terms energy: -224.521914 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -765.955305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.955305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.382524 (E_RNA) where: Base-Base interactions energy: -536.062 where: short stacking energy: -227.632 Base-Backbone interact. energy: 0.699 local terms energy: -231.019503 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -759.543830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.543830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.216196 (E_RNA) where: Base-Base interactions energy: -531.312 where: short stacking energy: -220.301 Base-Backbone interact. energy: -0.760 local terms energy: -228.144559 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -59.585 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -733.459553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.459553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.824163 (E_RNA) where: Base-Base interactions energy: -510.479 where: short stacking energy: -206.978 Base-Backbone interact. energy: -0.258 local terms energy: -223.087177 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -724.264939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.264939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.925829 (E_RNA) where: Base-Base interactions energy: -523.702 where: short stacking energy: -205.878 Base-Backbone interact. energy: -0.782 local terms energy: -200.441723 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -711.121796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.121796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.733507 (E_RNA) where: Base-Base interactions energy: -506.969 where: short stacking energy: -200.129 Base-Backbone interact. energy: -0.421 local terms energy: -204.344227 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -706.075489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.075489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.679578 (E_RNA) where: Base-Base interactions energy: -502.193 where: short stacking energy: -200.505 Base-Backbone interact. energy: -0.063 local terms energy: -204.423147 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -58.984 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -686.806546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.806546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.486155 (E_RNA) where: Base-Base interactions energy: -487.012 where: short stacking energy: -201.473 Base-Backbone interact. energy: -1.097 local terms energy: -199.377026 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -666.144138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.144138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.801945 (E_RNA) where: Base-Base interactions energy: -483.783 where: short stacking energy: -194.035 Base-Backbone interact. energy: -1.378 local terms energy: -181.640844 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -674.575000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.575000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.978660 (E_RNA) where: Base-Base interactions energy: -486.955 where: short stacking energy: -191.597 Base-Backbone interact. energy: -0.277 local terms energy: -187.746810 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -775.822071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.822071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.592557 (E_RNA) where: Base-Base interactions energy: -540.844 where: short stacking energy: -223.090 Base-Backbone interact. energy: -0.783 local terms energy: -234.965615 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -68.899 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -774.165912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.165912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.354780 (E_RNA) where: Base-Base interactions energy: -546.334 where: short stacking energy: -225.754 Base-Backbone interact. energy: -0.818 local terms energy: -227.203565 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -760.701311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.701311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.079226 (E_RNA) where: Base-Base interactions energy: -545.860 where: short stacking energy: -223.115 Base-Backbone interact. energy: -1.472 local terms energy: -213.747459 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -744.462414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.462414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.681976 (E_RNA) where: Base-Base interactions energy: -539.967 where: short stacking energy: -208.197 Base-Backbone interact. energy: -0.013 local terms energy: -204.701705 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -57.403 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: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -730.964439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.964439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.929025 (E_RNA) where: Base-Base interactions energy: -520.817 where: short stacking energy: -215.372 Base-Backbone interact. energy: -0.152 local terms energy: -210.960346 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -66.422 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -714.320223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.320223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.966869 (E_RNA) where: Base-Base interactions energy: -505.680 where: short stacking energy: -203.258 Base-Backbone interact. energy: -1.044 local terms energy: -208.242494 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -698.166332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.166332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.760155 (E_RNA) where: Base-Base interactions energy: -497.069 where: short stacking energy: -198.338 Base-Backbone interact. energy: -0.512 local terms energy: -201.179384 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -690.286471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.286471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.728630 (E_RNA) where: Base-Base interactions energy: -501.195 where: short stacking energy: -191.928 Base-Backbone interact. energy: -0.893 local terms energy: -188.640619 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -675.435851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.435851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.280653 (E_RNA) where: Base-Base interactions energy: -499.528 where: short stacking energy: -190.436 Base-Backbone interact. energy: 0.181 local terms energy: -176.932870 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -657.326358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.326358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.984774 (E_RNA) where: Base-Base interactions energy: -481.544 where: short stacking energy: -191.841 Base-Backbone interact. energy: -0.346 local terms energy: -176.094280 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -56.022 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -774.218477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.218477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.543252 (E_RNA) where: Base-Base interactions energy: -544.736 where: short stacking energy: -221.115 Base-Backbone interact. energy: -0.556 local terms energy: -229.250856 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -770.198363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.198363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.326841 (E_RNA) where: Base-Base interactions energy: -548.653 where: short stacking energy: -219.447 Base-Backbone interact. energy: -0.278 local terms energy: -221.395595 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -66.981 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -775.139585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.139585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.673887 (E_RNA) where: Base-Base interactions energy: -548.284 where: short stacking energy: -231.463 Base-Backbone interact. energy: -0.047 local terms energy: -227.343145 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -65.264 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -741.726895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.726895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.558168 (E_RNA) where: Base-Base interactions energy: -532.307 where: short stacking energy: -214.367 Base-Backbone interact. energy: 1.076 local terms energy: -211.327928 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -750.880287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.880287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.373802 (E_RNA) where: Base-Base interactions energy: -539.384 where: short stacking energy: -216.405 Base-Backbone interact. energy: 0.065 local terms energy: -212.055113 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -707.185450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.185450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.558115 (E_RNA) where: Base-Base interactions energy: -517.157 where: short stacking energy: -209.693 Base-Backbone interact. energy: -0.503 local terms energy: -189.897837 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -57.859 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -704.217051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.217051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.961443 (E_RNA) where: Base-Base interactions energy: -505.153 where: short stacking energy: -212.283 Base-Backbone interact. energy: -0.585 local terms energy: -199.223852 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -61.463 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -683.909107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.909107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.947830 (E_RNA) where: Base-Base interactions energy: -480.682 where: short stacking energy: -204.148 Base-Backbone interact. energy: -0.473 local terms energy: -203.792603 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -664.918325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.918325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.097548 (E_RNA) where: Base-Base interactions energy: -480.413 where: short stacking energy: -181.907 Base-Backbone interact. energy: 1.090 local terms energy: -185.775059 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -53.645 Dist. restrs. and SS energy: 0.179 (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: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -657.290513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.290513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.569975 (E_RNA) where: Base-Base interactions energy: -474.878 where: short stacking energy: -184.295 Base-Backbone interact. energy: 0.314 local terms energy: -183.005624 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -786.531535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.531535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.992214 (E_RNA) where: Base-Base interactions energy: -552.077 where: short stacking energy: -227.057 Base-Backbone interact. energy: -1.664 local terms energy: -233.251188 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -766.230901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.230901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.857041 (E_RNA) where: Base-Base interactions energy: -538.190 where: short stacking energy: -217.598 Base-Backbone interact. energy: -1.455 local terms energy: -227.211772 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -754.841889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.841889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.976910 (E_RNA) where: Base-Base interactions energy: -544.998 where: short stacking energy: -222.032 Base-Backbone interact. energy: -0.063 local terms energy: -209.915678 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -743.026950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.026950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.454441 (E_RNA) where: Base-Base interactions energy: -515.845 where: short stacking energy: -207.652 Base-Backbone interact. energy: -0.238 local terms energy: -227.371573 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -724.710656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.710656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.109696 (E_RNA) where: Base-Base interactions energy: -518.064 where: short stacking energy: -210.178 Base-Backbone interact. energy: -0.556 local terms energy: -206.489131 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -741.336938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.336938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.868215 (E_RNA) where: Base-Base interactions energy: -531.983 where: short stacking energy: -220.900 Base-Backbone interact. energy: -0.288 local terms energy: -209.597379 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -60.812 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -705.460652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.460652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.837207 (E_RNA) where: Base-Base interactions energy: -501.545 where: short stacking energy: -194.097 Base-Backbone interact. energy: 0.063 local terms energy: -204.355877 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -695.205770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.205770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.030270 (E_RNA) where: Base-Base interactions energy: -503.522 where: short stacking energy: -198.090 Base-Backbone interact. energy: -0.868 local terms energy: -191.640926 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -646.273392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.273392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.785139 (E_RNA) where: Base-Base interactions energy: -468.742 where: short stacking energy: -185.073 Base-Backbone interact. energy: -0.830 local terms energy: -177.213203 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -659.426886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.426886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.029645 (E_RNA) where: Base-Base interactions energy: -476.364 where: short stacking energy: -195.643 Base-Backbone interact. energy: -0.319 local terms energy: -183.346676 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -778.745914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.745914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.096248 (E_RNA) where: Base-Base interactions energy: -547.880 where: short stacking energy: -225.618 Base-Backbone interact. energy: -0.627 local terms energy: -230.589263 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -69.435 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -754.191469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.191469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.981979 (E_RNA) where: Base-Base interactions energy: -544.759 where: short stacking energy: -214.743 Base-Backbone interact. energy: -1.316 local terms energy: -208.906832 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -757.049809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.049809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.560996 (E_RNA) where: Base-Base interactions energy: -541.611 where: short stacking energy: -227.192 Base-Backbone interact. energy: -0.862 local terms energy: -215.088517 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -61.863 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -746.996112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.996112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.144100 (E_RNA) where: Base-Base interactions energy: -530.351 where: short stacking energy: -225.630 Base-Backbone interact. energy: -0.027 local terms energy: -216.766360 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -63.334 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -741.469191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.469191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.766820 (E_RNA) where: Base-Base interactions energy: -529.322 where: short stacking energy: -214.166 Base-Backbone interact. energy: -0.560 local terms energy: -211.884720 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -62.998 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -702.628865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.628865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.559814 (E_RNA) where: Base-Base interactions energy: -491.989 where: short stacking energy: -199.460 Base-Backbone interact. energy: -0.213 local terms energy: -211.357805 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -56.402 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -713.012658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.012658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.266265 (E_RNA) where: Base-Base interactions energy: -500.263 where: short stacking energy: -197.138 Base-Backbone interact. energy: -0.164 local terms energy: -212.838778 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -687.791672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.791672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.067359 (E_RNA) where: Base-Base interactions energy: -496.081 where: short stacking energy: -201.091 Base-Backbone interact. energy: -0.645 local terms energy: -191.341351 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -654.710097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.710097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.057553 (E_RNA) where: Base-Base interactions energy: -484.824 where: short stacking energy: -189.135 Base-Backbone interact. energy: -0.280 local terms energy: -169.953323 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -657.805691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.805691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.773079 (E_RNA) where: Base-Base interactions energy: -461.492 where: short stacking energy: -181.296 Base-Backbone interact. energy: -0.980 local terms energy: -196.300642 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -769.822645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.822645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.154818 (E_RNA) where: Base-Base interactions energy: -547.703 where: short stacking energy: -214.355 Base-Backbone interact. energy: 1.585 local terms energy: -224.037019 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -770.394959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.394959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.621323 (E_RNA) where: Base-Base interactions energy: -543.195 where: short stacking energy: -218.489 Base-Backbone interact. energy: -0.243 local terms energy: -227.183574 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -63.741 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -753.533071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.533071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.713420 (E_RNA) where: Base-Base interactions energy: -529.225 where: short stacking energy: -206.066 Base-Backbone interact. energy: -0.764 local terms energy: -223.724248 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -756.736512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.736512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.143975 (E_RNA) where: Base-Base interactions energy: -535.687 where: short stacking energy: -222.630 Base-Backbone interact. energy: 0.427 local terms energy: -221.884633 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -735.981665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.981665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.256545 (E_RNA) where: Base-Base interactions energy: -522.004 where: short stacking energy: -213.430 Base-Backbone interact. energy: -0.993 local terms energy: -213.259579 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -716.980882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.980882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.214829 (E_RNA) where: Base-Base interactions energy: -506.792 where: short stacking energy: -204.182 Base-Backbone interact. energy: -0.475 local terms energy: -209.948006 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -57.967 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -692.267816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.267816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.987025 (E_RNA) where: Base-Base interactions energy: -492.801 where: short stacking energy: -194.752 Base-Backbone interact. energy: -0.800 local terms energy: -199.386403 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -58.363 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -695.133321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.133321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.356670 (E_RNA) where: Base-Base interactions energy: -507.520 where: short stacking energy: -196.618 Base-Backbone interact. energy: -0.251 local terms energy: -187.584893 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -59.961 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -660.629686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.629686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.343121 (E_RNA) where: Base-Base interactions energy: -480.060 where: short stacking energy: -184.417 Base-Backbone interact. energy: -0.500 local terms energy: -180.783721 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -648.278446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.278446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.511850 (E_RNA) where: Base-Base interactions energy: -459.521 where: short stacking energy: -175.772 Base-Backbone interact. energy: -0.209 local terms energy: -189.781673 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -51.077 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: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -784.210189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.210189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.456217 (E_RNA) where: Base-Base interactions energy: -554.437 where: short stacking energy: -228.232 Base-Backbone interact. energy: -0.299 local terms energy: -229.720929 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -773.752990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.752990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.078038 (E_RNA) where: Base-Base interactions energy: -552.083 where: short stacking energy: -230.477 Base-Backbone interact. energy: -0.164 local terms energy: -221.831394 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -67.220 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -747.064762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.064762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.350261 (E_RNA) where: Base-Base interactions energy: -545.392 where: short stacking energy: -215.724 Base-Backbone interact. energy: -1.011 local terms energy: -201.947860 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -750.947872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.947872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.166693 (E_RNA) where: Base-Base interactions energy: -533.542 where: short stacking energy: -213.164 Base-Backbone interact. energy: 0.456 local terms energy: -218.080780 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -738.069066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.069066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.925942 (E_RNA) where: Base-Base interactions energy: -523.671 where: short stacking energy: -211.885 Base-Backbone interact. energy: -0.635 local terms energy: -214.619661 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -707.452879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.452879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.171745 (E_RNA) where: Base-Base interactions energy: -508.280 where: short stacking energy: -212.805 Base-Backbone interact. energy: -0.381 local terms energy: -199.509941 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -58.668 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -712.306608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.306608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.509896 (E_RNA) where: Base-Base interactions energy: -504.647 where: short stacking energy: -207.088 Base-Backbone interact. energy: -1.057 local terms energy: -207.805032 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -60.050 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -685.210348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.210348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.800436 (E_RNA) where: Base-Base interactions energy: -488.605 where: short stacking energy: -187.438 Base-Backbone interact. energy: -0.009 local terms energy: -197.186268 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -681.425016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.425016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.788940 (E_RNA) where: Base-Base interactions energy: -490.003 where: short stacking energy: -190.376 Base-Backbone interact. energy: -0.515 local terms energy: -191.271008 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -53.952 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -667.251892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.251892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.061430 (E_RNA) where: Base-Base interactions energy: -488.972 where: short stacking energy: -195.717 Base-Backbone interact. energy: -0.959 local terms energy: -178.130622 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -53.116 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -785.688661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.688661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.303038 (E_RNA) where: Base-Base interactions energy: -552.498 where: short stacking energy: -239.671 Base-Backbone interact. energy: -0.063 local terms energy: -233.741795 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -70.551 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -768.976787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.976787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.350908 (E_RNA) where: Base-Base interactions energy: -540.058 where: short stacking energy: -217.119 Base-Backbone interact. energy: 0.049 local terms energy: -229.342484 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -758.114123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.114123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.545737 (E_RNA) where: Base-Base interactions energy: -541.200 where: short stacking energy: -224.491 Base-Backbone interact. energy: -0.057 local terms energy: -217.288193 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -63.939 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -755.946129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.946129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.267213 (E_RNA) where: Base-Base interactions energy: -540.287 where: short stacking energy: -223.101 Base-Backbone interact. energy: -0.450 local terms energy: -215.529700 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -743.138257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.138257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.752081 (E_RNA) where: Base-Base interactions energy: -529.138 where: short stacking energy: -211.908 Base-Backbone interact. energy: -0.121 local terms energy: -214.492431 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -717.631418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.631418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.569154 (E_RNA) where: Base-Base interactions energy: -520.355 where: short stacking energy: -208.616 Base-Backbone interact. energy: -1.558 local terms energy: -196.656404 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -64.264 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -710.086213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.086213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.245993 (E_RNA) where: Base-Base interactions energy: -504.609 where: short stacking energy: -204.250 Base-Backbone interact. energy: -0.149 local terms energy: -205.487686 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -62.542 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -693.442626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.442626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.494913 (E_RNA) where: Base-Base interactions energy: -493.986 where: short stacking energy: -201.706 Base-Backbone interact. energy: -0.928 local terms energy: -199.580289 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -52.686 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: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -681.295708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.295708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.285093 (E_RNA) where: Base-Base interactions energy: -492.311 where: short stacking energy: -196.958 Base-Backbone interact. energy: 0.719 local terms energy: -190.693478 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -669.940462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.940462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.441471 (E_RNA) where: Base-Base interactions energy: -487.800 where: short stacking energy: -191.859 Base-Backbone interact. energy: 1.824 local terms energy: -184.465308 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -781.038011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.038011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.462538 (E_RNA) where: Base-Base interactions energy: -556.245 where: short stacking energy: -224.229 Base-Backbone interact. energy: 0.303 local terms energy: -225.520218 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -755.071051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.071051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.564495 (E_RNA) where: Base-Base interactions energy: -533.611 where: short stacking energy: -219.848 Base-Backbone interact. energy: -1.934 local terms energy: -220.019267 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -65.220 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -776.913563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.913563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.283181 (E_RNA) where: Base-Base interactions energy: -542.962 where: short stacking energy: -231.314 Base-Backbone interact. energy: -0.451 local terms energy: -233.870612 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -69.813 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -729.742493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.742493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.107902 (E_RNA) where: Base-Base interactions energy: -520.310 where: short stacking energy: -211.083 Base-Backbone interact. energy: -1.708 local terms energy: -208.089874 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -61.929 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -744.325080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.325080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.030373 (E_RNA) where: Base-Base interactions energy: -528.601 where: short stacking energy: -224.119 Base-Backbone interact. energy: -0.593 local terms energy: -215.836594 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -734.750617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.750617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.011109 (E_RNA) where: Base-Base interactions energy: -526.753 where: short stacking energy: -215.151 Base-Backbone interact. energy: 0.740 local terms energy: -208.998124 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -704.745705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.745705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.019744 (E_RNA) where: Base-Base interactions energy: -502.489 where: short stacking energy: -202.860 Base-Backbone interact. energy: -0.053 local terms energy: -202.478230 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -61.497 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -680.170364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.170364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.923121 (E_RNA) where: Base-Base interactions energy: -487.434 where: short stacking energy: -191.505 Base-Backbone interact. energy: -0.534 local terms energy: -192.955047 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -59.735 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -672.019033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.019033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.242718 (E_RNA) where: Base-Base interactions energy: -494.724 where: short stacking energy: -188.741 Base-Backbone interact. energy: -0.211 local terms energy: -177.307636 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -645.666765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.666765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.457648 (E_RNA) where: Base-Base interactions energy: -464.175 where: short stacking energy: -182.397 Base-Backbone interact. energy: -0.470 local terms energy: -181.813500 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -55.956 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -780.259983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.259983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.670305 (E_RNA) where: Base-Base interactions energy: -550.953 where: short stacking energy: -226.585 Base-Backbone interact. energy: -0.257 local terms energy: -229.460347 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -66.754 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -776.054456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.054456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.550015 (E_RNA) where: Base-Base interactions energy: -551.954 where: short stacking energy: -219.400 Base-Backbone interact. energy: -0.511 local terms energy: -224.084335 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -61.543 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -756.270110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.270110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.998386 (E_RNA) where: Base-Base interactions energy: -541.989 where: short stacking energy: -229.684 Base-Backbone interact. energy: -1.573 local terms energy: -213.436731 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -68.799 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -737.991948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.991948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.172899 (E_RNA) where: Base-Base interactions energy: -522.561 where: short stacking energy: -204.037 Base-Backbone interact. energy: -1.585 local terms energy: -214.026483 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -742.927783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.927783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.331988 (E_RNA) where: Base-Base interactions energy: -540.223 where: short stacking energy: -201.999 Base-Backbone interact. energy: 0.604 local terms energy: -203.713038 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -697.588703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.588703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.135074 (E_RNA) where: Base-Base interactions energy: -503.232 where: short stacking energy: -201.903 Base-Backbone interact. energy: 0.397 local terms energy: -195.299332 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -54.637 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: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -692.893401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.893401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.612731 (E_RNA) where: Base-Base interactions energy: -481.981 where: short stacking energy: -188.289 Base-Backbone interact. energy: -0.485 local terms energy: -212.147012 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -699.143313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.143313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.621804 (E_RNA) where: Base-Base interactions energy: -484.709 where: short stacking energy: -194.970 Base-Backbone interact. energy: -0.135 local terms energy: -215.778260 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -59.630 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: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -675.787525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.787525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.695972 (E_RNA) where: Base-Base interactions energy: -484.952 where: short stacking energy: -190.474 Base-Backbone interact. energy: -0.592 local terms energy: -191.151506 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -57.484 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -663.506076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.506076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.242609 (E_RNA) where: Base-Base interactions energy: -491.719 where: short stacking energy: -190.261 Base-Backbone interact. energy: 1.658 local terms energy: -174.182445 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -790.389671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.389671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.381803 (E_RNA) where: Base-Base interactions energy: -550.999 where: short stacking energy: -224.081 Base-Backbone interact. energy: 0.540 local terms energy: -240.922780 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -771.923871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.923871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.195117 (E_RNA) where: Base-Base interactions energy: -547.854 where: short stacking energy: -233.227 Base-Backbone interact. energy: -0.122 local terms energy: -224.218913 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -72.205 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -747.659665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.659665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.777337 (E_RNA) where: Base-Base interactions energy: -535.178 where: short stacking energy: -218.015 Base-Backbone interact. energy: 1.544 local terms energy: -214.142881 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -64.597 Dist. restrs. and SS energy: 0.118 (S_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: -748.045078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.045078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.891702 (E_RNA) where: Base-Base interactions energy: -532.237 where: short stacking energy: -215.256 Base-Backbone interact. energy: -0.208 local terms energy: -216.447222 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -743.283099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.283099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.627970 (E_RNA) where: Base-Base interactions energy: -530.213 where: short stacking energy: -207.097 Base-Backbone interact. energy: -0.160 local terms energy: -213.254840 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -716.238251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.238251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.464734 (E_RNA) where: Base-Base interactions energy: -501.916 where: short stacking energy: -201.497 Base-Backbone interact. energy: -0.077 local terms energy: -214.471146 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -685.760802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.760802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.167807 (E_RNA) where: Base-Base interactions energy: -498.690 where: short stacking energy: -199.874 Base-Backbone interact. energy: 2.455 local terms energy: -189.932675 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -690.677330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.677330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.202668 (E_RNA) where: Base-Base interactions energy: -495.941 where: short stacking energy: -192.724 Base-Backbone interact. energy: -1.246 local terms energy: -194.016074 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -694.145706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.145706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.731805 (E_RNA) where: Base-Base interactions energy: -496.023 where: short stacking energy: -204.145 Base-Backbone interact. energy: -0.129 local terms energy: -198.579930 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -655.399720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.399720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.001275 (E_RNA) where: Base-Base interactions energy: -469.047 where: short stacking energy: -179.319 Base-Backbone interact. energy: -0.792 local terms energy: -186.162050 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -781.698825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.698825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.303900 (E_RNA) where: Base-Base interactions energy: -547.758 where: short stacking energy: -232.782 Base-Backbone interact. energy: -1.017 local terms energy: -233.528273 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -68.240 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -781.006248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.006248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.636763 (E_RNA) where: Base-Base interactions energy: -548.579 where: short stacking energy: -228.725 Base-Backbone interact. energy: -0.933 local terms energy: -232.124185 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -67.303 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -742.901860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.901860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.760391 (E_RNA) where: Base-Base interactions energy: -522.051 where: short stacking energy: -211.839 Base-Backbone interact. energy: -1.462 local terms energy: -220.247108 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -725.320022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.320022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.654701 (E_RNA) where: Base-Base interactions energy: -510.190 where: short stacking energy: -202.520 Base-Backbone interact. energy: -0.109 local terms energy: -215.355484 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -734.036699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.036699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.727166 (E_RNA) where: Base-Base interactions energy: -524.942 where: short stacking energy: -219.638 Base-Backbone interact. energy: -1.491 local terms energy: -208.294213 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -696.199824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.199824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.335623 (E_RNA) where: Base-Base interactions energy: -494.674 where: short stacking energy: -201.427 Base-Backbone interact. energy: -0.661 local terms energy: -202.000990 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -704.862274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.862274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.592357 (E_RNA) where: Base-Base interactions energy: -496.703 where: short stacking energy: -193.398 Base-Backbone interact. energy: 0.033 local terms energy: -208.922281 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -673.173027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.173027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.636401 (E_RNA) where: Base-Base interactions energy: -482.670 where: short stacking energy: -200.728 Base-Backbone interact. energy: -0.031 local terms energy: -190.935138 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -674.071566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.071566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.619753 (E_RNA) where: Base-Base interactions energy: -489.658 where: short stacking energy: -197.538 Base-Backbone interact. energy: -0.458 local terms energy: -184.503597 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -663.475330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.475330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.375794 (E_RNA) where: Base-Base interactions energy: -460.690 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.465 local terms energy: -203.221087 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -781.498091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.498091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.923079 (E_RNA) where: Base-Base interactions energy: -556.367 where: short stacking energy: -238.470 Base-Backbone interact. energy: -0.454 local terms energy: -225.102009 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -69.298 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -764.115473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.115473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.621354 (E_RNA) where: Base-Base interactions energy: -529.388 where: short stacking energy: -219.235 Base-Backbone interact. energy: -1.306 local terms energy: -233.927236 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -67.094 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -767.058608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.058608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.011723 (E_RNA) where: Base-Base interactions energy: -550.367 where: short stacking energy: -223.055 Base-Backbone interact. energy: -0.600 local terms energy: -217.044010 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -65.228 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -730.344532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.344532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.898841 (E_RNA) where: Base-Base interactions energy: -516.417 where: short stacking energy: -214.396 Base-Backbone interact. energy: 0.004 local terms energy: -214.485538 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -725.361796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.361796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.164378 (E_RNA) where: Base-Base interactions energy: -517.467 where: short stacking energy: -216.033 Base-Backbone interact. energy: -0.024 local terms energy: -208.673109 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -707.210218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.210218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.663969 (E_RNA) where: Base-Base interactions energy: -496.846 where: short stacking energy: -192.722 Base-Backbone interact. energy: -0.549 local terms energy: -210.268368 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -683.494882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.494882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.055307 (E_RNA) where: Base-Base interactions energy: -486.404 where: short stacking energy: -197.410 Base-Backbone interact. energy: -0.330 local terms energy: -198.321120 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -62.241 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: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -703.540867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.540867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.411716 (E_RNA) where: Base-Base interactions energy: -509.810 where: short stacking energy: -205.751 Base-Backbone interact. energy: -1.993 local terms energy: -192.609415 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -674.989350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.989350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.519547 (E_RNA) where: Base-Base interactions energy: -487.410 where: short stacking energy: -191.071 Base-Backbone interact. energy: -1.109 local terms energy: -187.000404 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -659.923657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.923657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.139997 (E_RNA) where: Base-Base interactions energy: -489.937 where: short stacking energy: -198.107 Base-Backbone interact. energy: -0.030 local terms energy: -171.173175 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -787.682615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.682615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.781055 (E_RNA) where: Base-Base interactions energy: -548.472 where: short stacking energy: -229.064 Base-Backbone interact. energy: -1.143 local terms energy: -238.166381 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -764.817381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.817381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.185896 (E_RNA) where: Base-Base interactions energy: -538.446 where: short stacking energy: -214.516 Base-Backbone interact. energy: -0.284 local terms energy: -226.456336 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -66.451 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -764.940204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.940204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.949143 (E_RNA) where: Base-Base interactions energy: -548.649 where: short stacking energy: -225.079 Base-Backbone interact. energy: -0.068 local terms energy: -217.232237 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -65.212 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -747.081220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.081220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.251873 (E_RNA) where: Base-Base interactions energy: -526.656 where: short stacking energy: -206.466 Base-Backbone interact. energy: 1.589 local terms energy: -222.184778 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -716.151654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.151654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.580786 (E_RNA) where: Base-Base interactions energy: -508.954 where: short stacking energy: -204.573 Base-Backbone interact. energy: -1.235 local terms energy: -206.391235 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -706.051475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.051475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.721895 (E_RNA) where: Base-Base interactions energy: -502.283 where: short stacking energy: -208.144 Base-Backbone interact. energy: -2.330 local terms energy: -202.108584 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -700.615225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.615225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.777538 (E_RNA) where: Base-Base interactions energy: -513.747 where: short stacking energy: -212.353 Base-Backbone interact. energy: -0.248 local terms energy: -187.782642 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -63.330 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -698.854217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.854217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.720834 (E_RNA) where: Base-Base interactions energy: -499.032 where: short stacking energy: -209.181 Base-Backbone interact. energy: -0.023 local terms energy: -200.665905 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -65.331 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -669.224619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.224619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.577197 (E_RNA) where: Base-Base interactions energy: -488.308 where: short stacking energy: -193.395 Base-Backbone interact. energy: 1.393 local terms energy: -182.661681 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -662.850671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.850671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.812371 (E_RNA) where: Base-Base interactions energy: -468.612 where: short stacking energy: -185.054 Base-Backbone interact. energy: 0.978 local terms energy: -196.178342 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -790.994866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.994866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.258105 (E_RNA) where: Base-Base interactions energy: -549.711 where: short stacking energy: -233.776 Base-Backbone interact. energy: -1.033 local terms energy: -240.514440 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -777.066067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.066067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.480048 (E_RNA) where: Base-Base interactions energy: -553.013 where: short stacking energy: -235.103 Base-Backbone interact. energy: -0.609 local terms energy: -223.858020 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -762.461013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.461013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.873272 (E_RNA) where: Base-Base interactions energy: -540.919 where: short stacking energy: -218.035 Base-Backbone interact. energy: 0.391 local terms energy: -222.345503 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -742.788549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.788549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.993347 (E_RNA) where: Base-Base interactions energy: -532.172 where: short stacking energy: -218.477 Base-Backbone interact. energy: -0.495 local terms energy: -210.326253 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -63.681 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -718.980683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.980683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.815854 (E_RNA) where: Base-Base interactions energy: -498.255 where: short stacking energy: -210.679 Base-Backbone interact. energy: -0.731 local terms energy: -220.830477 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -64.494 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -727.145327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.145327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.502426 (E_RNA) where: Base-Base interactions energy: -526.119 where: short stacking energy: -212.130 Base-Backbone interact. energy: -0.544 local terms energy: -200.839222 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -706.234770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.234770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.816166 (E_RNA) where: Base-Base interactions energy: -497.806 where: short stacking energy: -202.225 Base-Backbone interact. energy: -0.247 local terms energy: -208.763833 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -714.787044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.787044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.971755 (E_RNA) where: Base-Base interactions energy: -509.411 where: short stacking energy: -203.543 Base-Backbone interact. energy: -0.107 local terms energy: -205.453389 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -672.129744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.129744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.887860 (E_RNA) where: Base-Base interactions energy: -487.252 where: short stacking energy: -196.737 Base-Backbone interact. energy: -0.382 local terms energy: -185.254226 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -58.299 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -662.043479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.043479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.178350 (E_RNA) where: Base-Base interactions energy: -466.105 where: short stacking energy: -189.962 Base-Backbone interact. energy: -0.079 local terms energy: -196.994484 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -60.231 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -782.987703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.987703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.059079 (E_RNA) where: Base-Base interactions energy: -555.295 where: short stacking energy: -226.285 Base-Backbone interact. energy: -0.838 local terms energy: -226.925610 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -68.248 Dist. restrs. and SS energy: 0.071 (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: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -767.312542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.312542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.715052 (E_RNA) where: Base-Base interactions energy: -528.783 where: short stacking energy: -222.369 Base-Backbone interact. energy: -0.060 local terms energy: -238.871959 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -70.405 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -768.642745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.642745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.408162 (E_RNA) where: Base-Base interactions energy: -545.101 where: short stacking energy: -214.716 Base-Backbone interact. energy: -1.170 local terms energy: -223.137543 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -62.301 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -737.323093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.323093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.587108 (E_RNA) where: Base-Base interactions energy: -531.496 where: short stacking energy: -207.822 Base-Backbone interact. energy: -0.436 local terms energy: -205.654826 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -56.049 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -725.313482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.313482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.720741 (E_RNA) where: Base-Base interactions energy: -524.778 where: short stacking energy: -212.605 Base-Backbone interact. energy: -0.202 local terms energy: -200.740720 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -59.001 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -703.673982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.673982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.423388 (E_RNA) where: Base-Base interactions energy: -497.064 where: short stacking energy: -195.864 Base-Backbone interact. energy: -0.561 local terms energy: -206.798437 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -56.683 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: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -685.317942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.317942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.675474 (E_RNA) where: Base-Base interactions energy: -469.293 where: short stacking energy: -185.820 Base-Backbone interact. energy: -3.081 local terms energy: -217.300743 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -58.307 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: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -691.548626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.548626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.948136 (E_RNA) where: Base-Base interactions energy: -509.389 where: short stacking energy: -208.390 Base-Backbone interact. energy: -1.372 local terms energy: -181.187169 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -666.036044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.036044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.792059 (E_RNA) where: Base-Base interactions energy: -482.545 where: short stacking energy: -196.113 Base-Backbone interact. energy: 0.479 local terms energy: -184.725402 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -648.983921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.983921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.503432 (E_RNA) where: Base-Base interactions energy: -459.463 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.560 local terms energy: -191.480565 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -47.270 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: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -787.649715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.649715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.204171 (E_RNA) where: Base-Base interactions energy: -544.809 where: short stacking energy: -234.036 Base-Backbone interact. energy: -0.800 local terms energy: -242.595730 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -70.040 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -761.702683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.702683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.066428 (E_RNA) where: Base-Base interactions energy: -549.014 where: short stacking energy: -226.603 Base-Backbone interact. energy: -0.914 local terms energy: -212.137938 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -759.568245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.568245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.397793 (E_RNA) where: Base-Base interactions energy: -526.368 where: short stacking energy: -218.188 Base-Backbone interact. energy: -0.386 local terms energy: -233.644649 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -73.175 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: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -731.790983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.790983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.083760 (E_RNA) where: Base-Base interactions energy: -522.314 where: short stacking energy: -210.637 Base-Backbone interact. energy: -2.712 local terms energy: -207.057702 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -732.183776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.183776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.568529 (E_RNA) where: Base-Base interactions energy: -514.394 where: short stacking energy: -208.049 Base-Backbone interact. energy: -0.497 local terms energy: -217.678014 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -705.407950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.407950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.237664 (E_RNA) where: Base-Base interactions energy: -495.377 where: short stacking energy: -204.869 Base-Backbone interact. energy: -0.181 local terms energy: -210.679392 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -684.815052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.815052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.645279 (E_RNA) where: Base-Base interactions energy: -492.816 where: short stacking energy: -195.055 Base-Backbone interact. energy: -0.828 local terms energy: -192.001622 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -57.933 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -682.717036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.717036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.536040 (E_RNA) where: Base-Base interactions energy: -482.482 where: short stacking energy: -190.192 Base-Backbone interact. energy: -0.463 local terms energy: -200.590395 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -55.738 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -681.760740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.760740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.190074 (E_RNA) where: Base-Base interactions energy: -482.482 where: short stacking energy: -206.131 Base-Backbone interact. energy: -0.481 local terms energy: -200.227027 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -57.574 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: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -652.121032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.121032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.272394 (E_RNA) where: Base-Base interactions energy: -461.694 where: short stacking energy: -182.266 Base-Backbone interact. energy: 0.316 local terms energy: -191.894679 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -791.980490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.980490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.277693 (E_RNA) where: Base-Base interactions energy: -553.827 where: short stacking energy: -236.938 Base-Backbone interact. energy: -0.189 local terms energy: -238.262122 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -763.698282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.698282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.898885 (E_RNA) where: Base-Base interactions energy: -537.743 where: short stacking energy: -221.137 Base-Backbone interact. energy: 1.590 local terms energy: -227.746382 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -755.724454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.724454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.903415 (E_RNA) where: Base-Base interactions energy: -537.153 where: short stacking energy: -220.798 Base-Backbone interact. energy: 0.503 local terms energy: -219.253905 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: 0.179 (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: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -749.404253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.404253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.793750 (E_RNA) where: Base-Base interactions energy: -532.498 where: short stacking energy: -216.687 Base-Backbone interact. energy: 2.930 local terms energy: -220.225726 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -64.817 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -730.930758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.930758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.303126 (E_RNA) where: Base-Base interactions energy: -520.840 where: short stacking energy: -218.808 Base-Backbone interact. energy: -0.525 local terms energy: -209.938118 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -726.402992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.402992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.646590 (E_RNA) where: Base-Base interactions energy: -522.159 where: short stacking energy: -205.895 Base-Backbone interact. energy: -1.683 local terms energy: -202.804464 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -60.782 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -697.834668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.834668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.666831 (E_RNA) where: Base-Base interactions energy: -493.356 where: short stacking energy: -198.949 Base-Backbone interact. energy: -0.235 local terms energy: -205.075310 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -708.651003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.651003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.331081 (E_RNA) where: Base-Base interactions energy: -504.706 where: short stacking energy: -205.973 Base-Backbone interact. energy: -0.806 local terms energy: -203.818961 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -62.891 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -681.731496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.731496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.586809 (E_RNA) where: Base-Base interactions energy: -480.085 where: short stacking energy: -190.415 Base-Backbone interact. energy: -0.039 local terms energy: -202.462660 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -647.497169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.497169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.023305 (E_RNA) where: Base-Base interactions energy: -471.369 where: short stacking energy: -185.430 Base-Backbone interact. energy: 0.663 local terms energy: -177.317723 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -811.265554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.265554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.429318 (E_RNA) where: Base-Base interactions energy: -574.311 where: short stacking energy: -229.089 Base-Backbone interact. energy: -0.002 local terms energy: -237.116047 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -66.800 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -777.854258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.854258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.055600 (E_RNA) where: Base-Base interactions energy: -545.853 where: short stacking energy: -226.717 Base-Backbone interact. energy: -1.420 local terms energy: -230.782583 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -65.594 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -769.968657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.968657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.881012 (E_RNA) where: Base-Base interactions energy: -542.407 where: short stacking energy: -219.133 Base-Backbone interact. energy: -0.968 local terms energy: -227.505676 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -63.350 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -730.234711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.234711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.732550 (E_RNA) where: Base-Base interactions energy: -515.466 where: short stacking energy: -204.808 Base-Backbone interact. energy: -0.133 local terms energy: -215.133956 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -59.054 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -726.741634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.741634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.733849 (E_RNA) where: Base-Base interactions energy: -519.161 where: short stacking energy: -208.435 Base-Backbone interact. energy: -0.671 local terms energy: -207.902367 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -707.408002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.408002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.692517 (E_RNA) where: Base-Base interactions energy: -511.908 where: short stacking energy: -205.682 Base-Backbone interact. energy: -0.021 local terms energy: -195.762958 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -61.997 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -698.367457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.367457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.947022 (E_RNA) where: Base-Base interactions energy: -501.638 where: short stacking energy: -197.191 Base-Backbone interact. energy: -0.888 local terms energy: -196.421390 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -675.494310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.494310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.939730 (E_RNA) where: Base-Base interactions energy: -475.500 where: short stacking energy: -198.876 Base-Backbone interact. energy: -0.965 local terms energy: -199.473976 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -674.376167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.376167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.285704 (E_RNA) where: Base-Base interactions energy: -486.330 where: short stacking energy: -196.794 Base-Backbone interact. energy: -0.154 local terms energy: -188.800858 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -660.407074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.407074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.215176 (E_RNA) where: Base-Base interactions energy: -478.902 where: short stacking energy: -186.626 Base-Backbone interact. energy: -0.723 local terms energy: -181.589831 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -796.553075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.553075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.880125 (E_RNA) where: Base-Base interactions energy: -559.115 where: short stacking energy: -220.089 Base-Backbone interact. energy: -0.121 local terms energy: -237.644018 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -779.640376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.640376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.220744 (E_RNA) where: Base-Base interactions energy: -553.624 where: short stacking energy: -225.283 Base-Backbone interact. energy: -1.250 local terms energy: -225.346391 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -758.198019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.198019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.489182 (E_RNA) where: Base-Base interactions energy: -542.555 where: short stacking energy: -215.393 Base-Backbone interact. energy: 0.057 local terms energy: -215.990876 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -64.885 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -751.986423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.986423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.275242 (E_RNA) where: Base-Base interactions energy: -533.315 where: short stacking energy: -219.659 Base-Backbone interact. energy: 1.399 local terms energy: -220.358898 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -64.466 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -724.042005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.042005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.311106 (E_RNA) where: Base-Base interactions energy: -518.466 where: short stacking energy: -200.884 Base-Backbone interact. energy: -0.122 local terms energy: -205.722644 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -62.084 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -704.996623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.996623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.614795 (E_RNA) where: Base-Base interactions energy: -496.948 where: short stacking energy: -199.028 Base-Backbone interact. energy: -0.203 local terms energy: -208.463504 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -60.507 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -695.105500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.105500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.583453 (E_RNA) where: Base-Base interactions energy: -493.284 where: short stacking energy: -192.301 Base-Backbone interact. energy: -0.794 local terms energy: -201.505126 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -709.813722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.813722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.821072 (E_RNA) where: Base-Base interactions energy: -503.249 where: short stacking energy: -201.110 Base-Backbone interact. energy: -0.512 local terms energy: -207.059877 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -61.568 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -677.480062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.480062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.108141 (E_RNA) where: Base-Base interactions energy: -484.989 where: short stacking energy: -180.974 Base-Backbone interact. energy: -0.811 local terms energy: -192.308278 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -666.613327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.613327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.286411 (E_RNA) where: Base-Base interactions energy: -487.031 where: short stacking energy: -182.130 Base-Backbone interact. energy: -1.062 local terms energy: -179.192670 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -778.174817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.174817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.645136 (E_RNA) where: Base-Base interactions energy: -556.559 where: short stacking energy: -219.299 Base-Backbone interact. energy: -0.887 local terms energy: -221.198524 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -60.382 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -764.944332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.944332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.494265 (E_RNA) where: Base-Base interactions energy: -537.209 where: short stacking energy: -228.500 Base-Backbone interact. energy: -0.042 local terms energy: -228.243452 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -65.989 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -768.793046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.793046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.976711 (E_RNA) where: Base-Base interactions energy: -544.391 where: short stacking energy: -210.427 Base-Backbone interact. energy: -0.784 local terms energy: -223.801257 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -747.050682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.050682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.188718 (E_RNA) where: Base-Base interactions energy: -529.333 where: short stacking energy: -212.269 Base-Backbone interact. energy: -1.467 local terms energy: -216.388811 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -66.877 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -739.979045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.979045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.588924 (E_RNA) where: Base-Base interactions energy: -511.705 where: short stacking energy: -210.241 Base-Backbone interact. energy: -0.272 local terms energy: -228.612418 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -706.742639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.742639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.569496 (E_RNA) where: Base-Base interactions energy: -505.065 where: short stacking energy: -194.164 Base-Backbone interact. energy: 0.121 local terms energy: -202.626196 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -692.672096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.672096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.218574 (E_RNA) where: Base-Base interactions energy: -507.528 where: short stacking energy: -198.648 Base-Backbone interact. energy: 0.014 local terms energy: -185.705048 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -54.942 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: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -685.637596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.637596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.912057 (E_RNA) where: Base-Base interactions energy: -495.481 where: short stacking energy: -190.183 Base-Backbone interact. energy: -0.804 local terms energy: -189.627092 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -678.570807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.570807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.602258 (E_RNA) where: Base-Base interactions energy: -481.347 where: short stacking energy: -194.233 Base-Backbone interact. energy: -0.872 local terms energy: -197.384128 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -670.021742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.021742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.757445 (E_RNA) where: Base-Base interactions energy: -479.730 where: short stacking energy: -191.056 Base-Backbone interact. energy: -0.514 local terms energy: -190.513576 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -55.862 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: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -787.276567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.276567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.410436 (E_RNA) where: Base-Base interactions energy: -555.074 where: short stacking energy: -213.106 Base-Backbone interact. energy: -0.461 local terms energy: -231.875544 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -60.909 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -773.762047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.762047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.211955 (E_RNA) where: Base-Base interactions energy: -546.800 where: short stacking energy: -223.541 Base-Backbone interact. energy: -0.917 local terms energy: -226.494478 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -63.682 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -742.967775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.967775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.126133 (E_RNA) where: Base-Base interactions energy: -537.513 where: short stacking energy: -215.424 Base-Backbone interact. energy: -0.488 local terms energy: -205.124432 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -64.560 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -741.505747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.505747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.944935 (E_RNA) where: Base-Base interactions energy: -520.229 where: short stacking energy: -215.551 Base-Backbone interact. energy: -0.225 local terms energy: -221.490205 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -729.360704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.360704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.043708 (E_RNA) where: Base-Base interactions energy: -517.290 where: short stacking energy: -207.456 Base-Backbone interact. energy: -0.291 local terms energy: -212.462169 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -707.611880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.611880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.277267 (E_RNA) where: Base-Base interactions energy: -512.941 where: short stacking energy: -211.495 Base-Backbone interact. energy: -0.742 local terms energy: -194.594454 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -61.878 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -697.952220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.952220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.862071 (E_RNA) where: Base-Base interactions energy: -497.835 where: short stacking energy: -202.097 Base-Backbone interact. energy: 0.238 local terms energy: -201.264566 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -676.531293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.531293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.988332 (E_RNA) where: Base-Base interactions energy: -482.738 where: short stacking energy: -186.553 Base-Backbone interact. energy: 1.296 local terms energy: -195.546877 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -688.265550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.265550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.868118 (E_RNA) where: Base-Base interactions energy: -495.103 where: short stacking energy: -184.530 Base-Backbone interact. energy: -0.946 local terms energy: -192.818993 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -651.633165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.633165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.422382 (E_RNA) where: Base-Base interactions energy: -461.730 where: short stacking energy: -191.833 Base-Backbone interact. energy: -0.599 local terms energy: -191.093546 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -785.137226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.137226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.457712 (E_RNA) where: Base-Base interactions energy: -562.166 where: short stacking energy: -213.112 Base-Backbone interact. energy: -0.877 local terms energy: -222.414340 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -64.177 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -771.654633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.654633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.973538 (E_RNA) where: Base-Base interactions energy: -539.521 where: short stacking energy: -217.603 Base-Backbone interact. energy: -0.433 local terms energy: -232.019126 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -62.990 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -754.179168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.179168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.696599 (E_RNA) where: Base-Base interactions energy: -539.965 where: short stacking energy: -220.911 Base-Backbone interact. energy: -0.252 local terms energy: -214.479867 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -61.715 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -747.946935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.946935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.552700 (E_RNA) where: Base-Base interactions energy: -528.785 where: short stacking energy: -206.876 Base-Backbone interact. energy: -0.136 local terms energy: -219.631599 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -722.943741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.943741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.742637 (E_RNA) where: Base-Base interactions energy: -518.022 where: short stacking energy: -212.728 Base-Backbone interact. energy: -0.217 local terms energy: -205.503284 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -719.711065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.711065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.271904 (E_RNA) where: Base-Base interactions energy: -504.554 where: short stacking energy: -200.223 Base-Backbone interact. energy: -0.216 local terms energy: -215.501181 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -58.931 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -701.653435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.653435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.081992 (E_RNA) where: Base-Base interactions energy: -492.850 where: short stacking energy: -190.269 Base-Backbone interact. energy: -0.732 local terms energy: -208.500384 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -57.493 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -693.370418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.370418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.071932 (E_RNA) where: Base-Base interactions energy: -499.232 where: short stacking energy: -195.688 Base-Backbone interact. energy: -0.509 local terms energy: -194.330828 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -663.090053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.090053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.503169 (E_RNA) where: Base-Base interactions energy: -473.840 where: short stacking energy: -185.169 Base-Backbone interact. energy: -0.257 local terms energy: -189.405597 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -643.635056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.635056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.732930 (E_RNA) where: Base-Base interactions energy: -456.737 where: short stacking energy: -180.696 Base-Backbone interact. energy: -0.266 local terms energy: -187.729737 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -48.355 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: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -790.993897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.993897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.237363 (E_RNA) where: Base-Base interactions energy: -553.712 where: short stacking energy: -229.638 Base-Backbone interact. energy: -0.268 local terms energy: -237.257690 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -775.434404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.434404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.927401 (E_RNA) where: Base-Base interactions energy: -541.385 where: short stacking energy: -220.484 Base-Backbone interact. energy: -0.949 local terms energy: -233.592855 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -64.397 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -750.055537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.055537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.275858 (E_RNA) where: Base-Base interactions energy: -531.687 where: short stacking energy: -220.397 Base-Backbone interact. energy: -1.549 local terms energy: -217.040580 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -62.997 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: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -733.227105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.227105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.491164 (E_RNA) where: Base-Base interactions energy: -524.542 where: short stacking energy: -211.196 Base-Backbone interact. energy: 0.217 local terms energy: -209.165481 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -55.963 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -729.295125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.295125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.247279 (E_RNA) where: Base-Base interactions energy: -509.353 where: short stacking energy: -202.886 Base-Backbone interact. energy: -0.916 local terms energy: -219.977577 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -60.411 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -722.891265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.891265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.968667 (E_RNA) where: Base-Base interactions energy: -520.632 where: short stacking energy: -203.826 Base-Backbone interact. energy: -1.460 local terms energy: -201.877286 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -703.431098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.431098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.072381 (E_RNA) where: Base-Base interactions energy: -504.448 where: short stacking energy: -202.530 Base-Backbone interact. energy: 6.117 local terms energy: -205.741498 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -683.295099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.295099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.076610 (E_RNA) where: Base-Base interactions energy: -490.442 where: short stacking energy: -202.210 Base-Backbone interact. energy: -0.390 local terms energy: -193.244659 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -674.069784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.069784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.603917 (E_RNA) where: Base-Base interactions energy: -477.909 where: short stacking energy: -189.363 Base-Backbone interact. energy: -0.265 local terms energy: -196.429850 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -653.231978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.231978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.016546 (E_RNA) where: Base-Base interactions energy: -455.226 where: short stacking energy: -189.086 Base-Backbone interact. energy: -0.548 local terms energy: -198.243052 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -792.969861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.969861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.077415 (E_RNA) where: Base-Base interactions energy: -562.235 where: short stacking energy: -237.343 Base-Backbone interact. energy: -0.231 local terms energy: -230.611208 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -68.426 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -764.482671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.482671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.916498 (E_RNA) where: Base-Base interactions energy: -544.972 where: short stacking energy: -225.893 Base-Backbone interact. energy: -0.127 local terms energy: -219.816677 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -764.337210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.337210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.384105 (E_RNA) where: Base-Base interactions energy: -544.083 where: short stacking energy: -218.092 Base-Backbone interact. energy: -0.236 local terms energy: -221.064576 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -60.456 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: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -736.175820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.175820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.402090 (E_RNA) where: Base-Base interactions energy: -526.795 where: short stacking energy: -217.256 Base-Backbone interact. energy: -0.002 local terms energy: -209.604753 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -728.622914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.622914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.182030 (E_RNA) where: Base-Base interactions energy: -525.248 where: short stacking energy: -217.200 Base-Backbone interact. energy: -0.037 local terms energy: -203.897181 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -703.442490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.442490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.126241 (E_RNA) where: Base-Base interactions energy: -520.965 where: short stacking energy: -212.557 Base-Backbone interact. energy: -1.177 local terms energy: -181.984095 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -711.118154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.118154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.503046 (E_RNA) where: Base-Base interactions energy: -500.242 where: short stacking energy: -215.623 Base-Backbone interact. energy: -0.067 local terms energy: -211.194436 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -686.496400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.496400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.481525 (E_RNA) where: Base-Base interactions energy: -487.094 where: short stacking energy: -191.820 Base-Backbone interact. energy: -0.040 local terms energy: -200.348011 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -686.224152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.224152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.867224 (E_RNA) where: Base-Base interactions energy: -484.352 where: short stacking energy: -192.730 Base-Backbone interact. energy: -0.168 local terms energy: -202.347330 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -649.754339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.754339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.841474 (E_RNA) where: Base-Base interactions energy: -480.232 where: short stacking energy: -185.033 Base-Backbone interact. energy: 1.157 local terms energy: -171.766109 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -783.199081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.199081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.293774 (E_RNA) where: Base-Base interactions energy: -552.518 where: short stacking energy: -235.335 Base-Backbone interact. energy: -0.249 local terms energy: -230.527095 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -68.926 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -762.768893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.768893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.378974 (E_RNA) where: Base-Base interactions energy: -537.797 where: short stacking energy: -221.180 Base-Backbone interact. energy: -0.088 local terms energy: -225.493580 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -755.206282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.206282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.450646 (E_RNA) where: Base-Base interactions energy: -530.346 where: short stacking energy: -222.873 Base-Backbone interact. energy: -1.408 local terms energy: -223.696609 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -64.383 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -724.525953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.525953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.257526 (E_RNA) where: Base-Base interactions energy: -503.951 where: short stacking energy: -211.912 Base-Backbone interact. energy: -0.907 local terms energy: -220.400198 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -735.345776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.345776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.856417 (E_RNA) where: Base-Base interactions energy: -502.749 where: short stacking energy: -200.842 Base-Backbone interact. energy: 0.720 local terms energy: -233.826934 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -69.263 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -705.838712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.838712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.612514 (E_RNA) where: Base-Base interactions energy: -488.732 where: short stacking energy: -206.341 Base-Backbone interact. energy: 0.130 local terms energy: -218.010860 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -64.765 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -704.063441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.063441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.703226 (E_RNA) where: Base-Base interactions energy: -508.197 where: short stacking energy: -199.502 Base-Backbone interact. energy: -0.426 local terms energy: -196.080477 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -668.206247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.206247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.616055 (E_RNA) where: Base-Base interactions energy: -484.960 where: short stacking energy: -187.095 Base-Backbone interact. energy: -1.004 local terms energy: -182.652621 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -666.088129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.088129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.466245 (E_RNA) where: Base-Base interactions energy: -487.626 where: short stacking energy: -193.285 Base-Backbone interact. energy: 0.266 local terms energy: -180.107063 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -50.949 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: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -648.586396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.586396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.287003 (E_RNA) where: Base-Base interactions energy: -476.690 where: short stacking energy: -189.352 Base-Backbone interact. energy: -0.289 local terms energy: -172.307750 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -786.258187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.258187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.495945 (E_RNA) where: Base-Base interactions energy: -555.154 where: short stacking energy: -227.504 Base-Backbone interact. energy: -0.220 local terms energy: -231.121861 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -769.202316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.202316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.573322 (E_RNA) where: Base-Base interactions energy: -539.752 where: short stacking energy: -219.587 Base-Backbone interact. energy: -0.642 local terms energy: -229.179173 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -65.248 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -753.693978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.693978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.121209 (E_RNA) where: Base-Base interactions energy: -529.665 where: short stacking energy: -217.644 Base-Backbone interact. energy: -0.237 local terms energy: -224.218962 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -743.136337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.136337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.843000 (E_RNA) where: Base-Base interactions energy: -526.860 where: short stacking energy: -222.856 Base-Backbone interact. energy: -0.565 local terms energy: -216.417277 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -65.308 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -715.935611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.935611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.327735 (E_RNA) where: Base-Base interactions energy: -509.376 where: short stacking energy: -200.103 Base-Backbone interact. energy: -0.199 local terms energy: -206.752346 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -720.450516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.450516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.737378 (E_RNA) where: Base-Base interactions energy: -503.352 where: short stacking energy: -200.045 Base-Backbone interact. energy: 0.298 local terms energy: -217.683362 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -60.313 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -706.428406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.428406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.192139 (E_RNA) where: Base-Base interactions energy: -503.733 where: short stacking energy: -199.171 Base-Backbone interact. energy: -0.406 local terms energy: -203.052218 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -60.826 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -683.770822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.770822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.195595 (E_RNA) where: Base-Base interactions energy: -494.776 where: short stacking energy: -189.144 Base-Backbone interact. energy: -0.317 local terms energy: -189.102165 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -654.129957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.129957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.555124 (E_RNA) where: Base-Base interactions energy: -486.561 where: short stacking energy: -188.060 Base-Backbone interact. energy: 4.553 local terms energy: -172.547184 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -667.060464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.060464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.768399 (E_RNA) where: Base-Base interactions energy: -479.035 where: short stacking energy: -184.198 Base-Backbone interact. energy: -0.142 local terms energy: -188.591391 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 28149110 moves confirmed later: 30721847 all moves confirmed: 58870957 percent of confirmed moves: 7.358870 current total energy: -734.358177 recalc. total energy: -734.358177 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 28473661 moves confirmed later: 31193235 all moves confirmed: 59666896 percent of confirmed moves: 7.458362 current total energy: -734.625238 recalc. total energy: -734.625238 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 28342341 moves confirmed later: 30995759 all moves confirmed: 59338100 percent of confirmed moves: 7.417262 current total energy: -710.661669 recalc. total energy: -710.661669 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 27241017 moves confirmed later: 29592907 all moves confirmed: 56833924 percent of confirmed moves: 7.104241 current total energy: -685.587640 recalc. total energy: -685.587640 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 28162739 moves confirmed later: 30721810 all moves confirmed: 58884549 percent of confirmed moves: 7.360569 current total energy: -691.878552 recalc. total energy: -691.878552 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 28639083 moves confirmed later: 31414147 all moves confirmed: 60053230 percent of confirmed moves: 7.506654 current total energy: -647.509153 recalc. total energy: -647.509153 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 28232010 moves confirmed later: 30803006 all moves confirmed: 59035016 percent of confirmed moves: 7.379377 current total energy: -683.679747 recalc. total energy: -683.679747 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 28269319 moves confirmed later: 30847188 all moves confirmed: 59116507 percent of confirmed moves: 7.389563 current total energy: -643.402375 recalc. total energy: -643.402375 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 28976699 moves confirmed later: 31930290 all moves confirmed: 60906989 percent of confirmed moves: 7.613374 current total energy: -593.280852 recalc. total energy: -593.280852 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 27598895 moves confirmed later: 29948204 all moves confirmed: 57547099 percent of confirmed moves: 7.193387 current total energy: -580.151052 recalc. total energy: -580.151052 out arg RESULTS//1/alphaGUGA-5193c218_01 Time of doing 8000000 iterations: 9523.992 seconds